Abietic_acid
Yellowish resinous powder. (NTP, 1992) Abietic acid is an abietane diterpenoid that is abieta-7,13-diene substituted by a carboxy group at position 18. It has a role as a plant metabolite. It is an abietane diterpenoid and a monocarboxylic acid. It is a conjugate acid of an abietate. Abietic acid is a natural product found in Ceroplastes pseudoceriferus, Pinus brutia var. eldarica, and other organisms with data available. An abietane diterpenoid that is abieta-7,13-diene substituted by a carboxy group at position 18. D006401 - Hematologic Agents > D005343 - Fibrinolytic Agents D000975 - Antioxidants > D016166 - Free Radical Scavengers D020011 - Protective Agents > D000975 - Antioxidants D050299 - Fibrin Modulating Agents D002317 - Cardiovascular Agents CONFIDENCE standard compound; INTERNAL_ID 8337 Abietic acid, a diterpene isolated from Colophony, possesses antiproliferative, antibacterial, and anti-obesity properties. Abietic acid inhibits lipoxygenase activity for allergy treatment[1][2]. Abietic acid, a diterpene isolated from Colophony, possesses antiproliferative, antibacterial, and anti-obesity properties. Abietic acid inhibits lipoxygenase activity for allergy treatment[1][2].
(+)-4,11-Eudesmadien-3-one
(+)-4,11-Eudesmadien-3-one is found in root vegetables. (+)-4,11-Eudesmadien-3-one is a constituent of Cyperus rotundus (nutgrass). alpha-Cyperone is a natural product found in Cyperus alopecuroides, Cyperus articulatus, and other organisms with data available. Constituent of Cyperus rotundus (nutgrass). (+)-4,11-Eudesmadien-3-one is found in root vegetables.
griffonin
Lithospermoside is a glycoside. Lithospermoside is a natural product found in Tylosema fassoglense, Semiaquilegia adoxoides, and other organisms with data available. Lithospermoside (Griffonin) is a nature product isolated from the stem bark of Semiaquilegia adoxoides [1]. Lithospermoside (Griffonin) is a nature product isolated from the stem bark of Semiaquilegia adoxoides [1].
Tropoflavin
7,8-dihydroxyflavone is a dihydroxyflavone that is flavone substituted by hydroxy groups at positions 7 and 8. A dihydroxyflavone that is flavone substituted by hydroxy groups at positions 7 and 8. A naturally occurring flavonoid produced by several plants, including the weed Tridax procumbens (coalbuttons or tridax daisy) and the tree Godmania aesculifolia, In animal models, it has shown efficacy against several diseases of the nervous system, including Alzheimers, Parkinsons, and Huntingtons. It has a role as a plant metabolite, a tropomyosin-related kinase B receptor agonist, an antidepressant, an antioxidant and an antineoplastic agent. A dihydroxyflavone that is flavone substituted by hydroxy groups at positions 7 and 8. A dihydroxyflavone that is flavone substituted by hydroxy groups at positions 7 and 8. A naturally occurring flavonoid produced by several plants, including the weed Tridax procumbens (coalbuttons or tridax daisy) and the tree Godmania aesculifolia, In animal models, it has shown efficacy against several diseases of the nervous system, including Alzheimers, Parkinsons, and Huntingtons. 7,8-Dihydroxyflavone is a potent and selective TrkB agonist that mimics the physiological actions of Brain-derived neurotrophic factor (BDNF). Displays therapeutic efficacy toward various neurological diseases[1]. 7,8-Dihydroxyflavone is a potent and selective TrkB agonist that mimics the physiological actions of Brain-derived neurotrophic factor (BDNF). Displays therapeutic efficacy toward various neurological diseases[1].
(2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acid
(4S)-4-hydroxy-L-isoleucine is an L-isoleucine derivative that is L-isoleucine bearing a (4S)-hydroxy substituent. It has a role as a plant metabolite. It is an amino alcohol, a L-isoleucine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a (4S)-4-hydroxy-L-isoleucine zwitterion. See also: Fenugreek seed (part of). L-Ribo-2-Amino-4-hydroxy-3-methylpentanoic acid is found in herbs and spices. L-Ribo-2-Amino-4-hydroxy-3-methylpentanoic acid is a major constituent of Trigonella foenum-graecum (fenugreek (2S,3R,4S)-4-Hydroxyisoleucine is an orally active compound isolated from Trigonella foenum-graecum, with anti-diabetes and anti-diabetic nephropathy activity[1]. (2S,3R,4S)-4-Hydroxyisoleucine is an orally active compound isolated from Trigonella foenum-graecum, with anti-diabetes and anti-diabetic nephropathy activity[1]. 4-Hydroxyisoleucine (4-?Hydroxy-?L-?isoleucine) is an amino acid which can be extracted and purified from fenugreek seeds. 4-Hydroxyisoleucine (4-?Hydroxy-?L-?isoleucine) displays an insulinotropic activity of great interest[1]. 4-Hydroxyisoleucine (4-?Hydroxy-?L-?isoleucine) is an amino acid which can be extracted and purified from fenugreek seeds. 4-Hydroxyisoleucine (4-?Hydroxy-?L-?isoleucine) displays an insulinotropic activity of great interest[1].
Aesculin
Esculin is a hydroxycoumarin that is the 6-O-beta-D-glucoside of esculetin. It has a role as an antioxidant and a metabolite. It is a beta-D-glucoside and a hydroxycoumarin. It is functionally related to an esculetin. Esculin is found in barley. Vitamin C2 is generally considered a bioflavanoid, related to vitamin P esculin is a glucoside that naturally occurs in the horse chestnut (Aesculus hippocastanum), California Buckeye (Aesculus californica) and in daphnin (the dark green resin of Daphne mezereum). Esculin belongs to the family of Glycosyl Compounds. These are carbohydrate derivatives in which a sugar group is bonded through its anmoeric carbonA to another group via a C-, S-,N-,O-, or Se- glycosidic bond. Esculin is a natural product found in Ficus septica, Gardenia jasminoides, and other organisms with data available. A derivative of COUMARIN with molecular formula C15H16O9. See also: Horse Chestnut (part of); Aesculus hippocastanum bark (part of). Aesculin is found in barley. Vitamin C2 is generally considered a bioflavanoid, related to vitamin P Aesculin is a glucoside that naturally occurs in the horse chestnut (Aesculus hippocastanum), California Buckeye (Aesculus californica) and in daphnin (the dark green resin of Daphne mezereum) Vitamin C2 is generally considered a bioflavanoid, related to vitamin P A hydroxycoumarin that is the 6-O-beta-D-glucoside of esculetin. Acquisition and generation of the data is financially supported in part by CREST/JST. Esculin, a fluorescent coumarin glucoside, is an active ingredient of ash bark[1]. Esculin ameliorates cognitive impairment in experimental diabetic nephropathy (DN), and exerts anti?oxidative stress and anti?inflammatory effects, via the MAPK signaling pathway[2]. Esculin, a fluorescent coumarin glucoside, is an active ingredient of ash bark[1]. Esculin ameliorates cognitive impairment in experimental diabetic nephropathy (DN), and exerts anti?oxidative stress and anti?inflammatory effects, via the MAPK signaling pathway[2].
Maleic acid
Maleic acid is a colorless crystalline solid having a faint odor. It is combustible though it may take some effort to ignite. It is soluble in water. It is used to make other chemicals and for dyeing and finishing naturally occurring fibers. Maleic acid is a butenedioic acid in which the double bond has cis- (Z)-configuration. It has a role as a plant metabolite, an algal metabolite and a mouse metabolite. It is a conjugate acid of a maleate(1-) and a maleate. Maleic acid is a natural product found in Populus tremula, Ardisia crenata, and other organisms with data available. Maleic Acid is an organic salt or ester of maleic acid that could be conjugated to free base compounds/drugs to improve the physiochemical properties including stability, solubility and dissolution rate. (NCI) Maleic acid is an industrial raw material for the production of glyoxylic acid by ozonolysis. Maleic acid is an organic compound which is a dicarboxylic acid (molecule with two carboxyl groups). The molecule consists of an ethylene group flanked by two carboxylic acid groups. Maleic acid is the cis isomer of butenedioic acid, whereas fumaric acid is the trans isomer. The cis isomer is the less stable one of the two; the difference in heat of combustion is 22.7 kJ/mol. The physical properties of maleic acid are very different from that of fumaric acid. Maleic acid is soluble in water whereas fumaric acid is not and the melting point of maleic acid (130 - 131 degree centigrade) is also much lower than that of fumaric acid (287 degree centigrade). Both properties of maleic acid can be explained on account of the intramolecular hydrogen bonding that takes place at the expense of intermolecular interactions. Maleic acid is converted into maleic anhydride by dehydration, to malic acid by hydration, and to succinic acid by hydrogenation. It reacts with thionyl chloride or phosphorus pentachloride to give the maleic acid chloride (it is not possible to isolate the mono acid chloride). Maleic acid is a reactant in many Diels-Alder reactions. See also: Surfomer (monomer of); Ferropolimaler (monomer of). Maleic acid is an industrial raw material for the production of glyoxylic acid by ozonolysis. Maleic acid is an organic compound which is a dicarboxylic acid (molecule with two carboxyl groups). The molecule consists of an ethylene group flanked by two carboxylic acid groups. Maleic acid is the cis isomer of butenedioic acid, whereas fumaric acid is the trans isomer. The cis isomer is the less stable one of the two; the difference in heat of combustion is 22.7 kJ/mol. The physical properties of maleic acid are very different from that of fumaric acid. Maleic acid is soluble in water whereas fumaric acid is not and the melting point of maleic acid (130 - 131 degree centigrade) is also much lower than that of fumaric acid (287 degree centigrade). Both properties of maleic acid can be explained on account of the intramolecular hydrogen bonding that takes place at the expense of intermolecular interactions. Maleic acid is converted into maleic anhydride by dehydration, to malic acid by hydration, and to succinic acid by hydrogenation. It reacts with thionyl chloride or phosphorus pentachloride to give the maleic acid chloride (it is not possible to isolate the mono acid chloride). Maleic acid is a reactant in many Diels-Alder reactions. [HMDB]. Maleic acid is found in many foods, some of which are cocoa bean, lovage, roselle, and corn. Maleic acid is a dicarboxylic acid, a molecule with two carboxyl groups. It consists of an ethylene group flanked by two carboxylic acid groups. Maleic acid is the cis isomer of butenedioic acid, whereas fumaric acid is the trans isomer. The cis isomer is the less stable one of the two; the difference in heat of combustion is 22.7 kJ/mol. The physical properties of maleic acid are very different from that of fumaric acid. Maleic acid is soluble in water whereas fumaric acid is not and the melting point of maleic acid (130 - 131 oC) is also much lower than that of fumaric acid (287 oC). Maleic acid is converted into maleic anhydride by dehydration, to malic acid by hydration, and to succinic acid by hydrogenation. Maleic acid is used in making polyesters for fibre-reinforced laminated moldings and paint vehicles. More specifically it is used in the manufacture of phthalic-type alkyd and polyester resins, surface coatings, copolymers, plasticizers, lubricant additives and agricultural chemicals. It is also found in adhesives and sealants and as a preservative for oils and fats. In the natural world, maleic acid has been identified in ginseng, pineapple, cacao plants, sour cherries and corn. A large number of microbes are able to convert maleic acid to D-malate using the enzyme maleate hydratase (PMID: 1444397). A butenedioic acid in which the double bond has cis- (Z)-configuration. Maleic acid. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=110-16-7 (retrieved 2024-06-29) (CAS RN: 110-16-7). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). Maleic Acid is a Glutamate Decarboxylase (GAD) inhibitor of E. coli and L. monocytogenes. Maleic Acid is a Glutamate Decarboxylase (GAD) inhibitor of E. coli and L. monocytogenes.
Phorbol
Phorbol is a white solid. (NTP, 1992) Phorbol is a diterpenoid with the structure of tigliane hydroxylated at C-4, -9, -12(beta), -13 and -20, with an oxo group at C-3 and unsaturation at the 1- and 6-positions. It is a tetracyclic diterpenoid, an enone, a cyclic ketone, a tertiary alcohol and a tertiary alpha-hydroxy ketone. It derives from a hydride of a tigliane. Phorbol is a natural product found in Euphorbia tirucalli, Croton tiglium, and Rehmannia glutinosa with data available. Phorbol is a natural, plant-derived organic compound. It is a member of the tigliane family of diterpenes. Phorbol was first isolated in 1934 as the hydrolysis product of croton oil, which is derived from the seeds of the purging croton, Croton tiglium. The structure of phorbol was determined in 1967. It is very soluble in most polar organic solvents, as well as in water. Phorbol is a highly toxic diterpene, whose esters have important biological properties. Phorbol is a highly toxic diterpene, whose esters have important biological properties.
Veratrole_alcohol
(3,4-dimethoxyphenyl)methanol is a member of the class of benzyl alcohols that is benzyl alcohol in which the hydrogens at positions 3 and 4 of the phenyl group are substituted by methoxy groups. It has a role as a fungal metabolite. It is a member of benzyl alcohols, a primary alcohol and a dimethoxybenzene. 3,4-Dimethoxybenzyl alcohol is a natural product found in Croton lechleri and Cucurbita pepo with data available. A member of the class of benzyl alcohols that is benzyl alcohol in which the hydrogens at positions 3 and 4 of the phenyl group are substituted by methoxy groups. Veratryl alcohol (3,4-Dimethoxybenzenemethanol), a secondary metabolite of some lignin degrading fungi, is commonly used nonphenolic substrate for assaying ligninolytic activity[1][2]. Veratryl alcohol (3,4-Dimethoxybenzenemethanol), a secondary metabolite of some lignin degrading fungi, is commonly used nonphenolic substrate for assaying ligninolytic activity[1][2].
Nervonic acid
Nervonic acid is a long chain unsaturated fatty acid that is enriched in sphingomyelin. It consists of choline, sphingosine, phosphoric acid, and fatty acid. Nervonic acid may enhance the brain functions and prevent demyelination (Chemical Land21). Research shows that there is negative relationship between nervonic acid and obesity-related risk factors (PMID:16394593). Demyelination in adrenoleukodystrophy (ALD) is associated with an accumulation of very long chain saturated fatty acids stemming from a genetic defect in the peroxisomal beta oxidation system responsible for the chain shortening of these fatty acids. Sphingolipids from post mortem ALD brain have decreased levels of nervonic acid, 24:1(n-9), and increased levels of stearic acid, 18:0. (PMID:8072429). (15Z)-tetracosenoic acid is a tetracosenoic acid having a cis-double bond at position 15. It is a conjugate acid of a (15Z)-tetracosenoate. Nervonic acid is a natural product found in Tropaeolum speciosum, Calophyllum inophyllum, and other organisms with data available. Nervonic Acid is a monounsaturated fatty acid with a 24-carbon backbone and the sole double bond originating from the 9th carbon from the methyl end, with this bond in the cis- configuration. See also: Borage Seed Oil (part of). A tetracosenoic acid having a cis-double bond at position 15. Present in fish and rape seed oils Nervonic acid is a monounsaturated fatty acid important in the biosynthesis of myelin. Nervonic acid is a monounsaturated fatty acid important in the biosynthesis of myelin.
alpha-Spinasterol
Alpha-Spinasterol is a steroid. It derives from a hydride of a stigmastane. alpha-Spinasterol is a natural product found in Pandanus utilis, Benincasa hispida, and other organisms with data available. See also: Menyanthes trifoliata leaf (part of). Constituent of spinach (Spinacia oleracea) leaves, cucumber (Cucumis sativus), alfalfa meal, pumpkin seeds and senega root. alpha-Spinasterol is found in many foods, some of which are bitter gourd, towel gourd, muskmelon, and green vegetables. alpha-Spinasterol is found in alfalfa. alpha-Spinasterol is a constituent of spinach (Spinacia oleracea) leaves, cucumber (Cucumis sativus), alfalfa meal, pumpkin seeds and senega root. α-Spinasterol, isolated from Melandrium firmum, has antibacterial activity[1]. α-Spinasterol is a transient receptor potential vanilloid 1 (TRPV1) antagonist, has anti-inflammatory, antidepressant, antioxidant and antinociceptive effects. α-Spinasterol inhibits COX-1 andCOX-2 activities with IC50 values of 16.17 μM and 7.76 μM, respectively[2]. α-Spinasterol, isolated from Melandrium firmum, has antibacterial activity[1]. α-Spinasterol is a transient receptor potential vanilloid 1 (TRPV1) antagonist, has anti-inflammatory, antidepressant, antioxidant and antinociceptive effects. α-Spinasterol inhibits COX-1 andCOX-2 activities with IC50 values of 16.17 μM and 7.76 μM, respectively[2].
(R)-Citronellal
(R)-(+)-citronellal is the (3R)-stereoisomer of 3,7-dimethyloct-6-enal (citronellal). It is an enantiomer of a (S)-(-)-citronellal. (R)-(+)-Citronellal is a natural product found in Litsea cubeba, Backhousia citriodora, and other organisms with data available. (R)-Citronellal is found in citrus. (R)-Citronellal is a constituent of citronella oil. Also in citrus, lavender, eucalyptus oils and others. (R)-Citronellal is a flavouring agent Constituent of citronella oiland is) also in citrus, lavender, eucalyptus oils and others. Flavouring agent. (R)-Citronellal is found in lemon balm, citrus, and herbs and spices. The (3R)-stereoisomer of 3,7-dimethyloct-6-enal (citronellal). (R)-(+)-Citronellal, isolated from citrus, lavender and eucalyptus oils, is a monoterpenoid and main component of citronellal oil with a distinct lemon scent. A flavouring agent. Used for insect repellent and antifungal properties[1][2]. (R)-(+)-Citronellal, isolated from citrus, lavender and eucalyptus oils, is a monoterpenoid and main component of citronellal oil with a distinct lemon scent. A flavouring agent. Used for insect repellent and antifungal properties[1][2].
indicine
Rinderine is a member of pyrrolizines. Rinderine is a natural product found in Chromolaena odorata, Eupatorium japonicum, and other organisms with data available.
Capsanthin
Capsanthin is found in green vegetables. Capsanthin is a constituent of paprika (Capsicum annuum) and asparagus (Asparagus officinalis). Potential nutriceutical.Paprika oleoresin (also known as paprika extract) is an oil soluble extract from the fruits of Capsicum Annum Linn or Capsicum Frutescens(Indian red chillies), and is primarily used as a colouring and/or flavouring in food products. It is composed of capsaicin, the main flavouring compound giving pungency in higher concentrations, and capsanthin and capsorubin, the main colouring compounds (among other carotenoids) Capsanthin is a carotenone. It has a role as a plant metabolite. Capsanthin is a natural product found in Capsicum annuum, Lilium lancifolium, and Gallus gallus with data available. See also: Red Pepper (part of). Constituent of paprika (Capsicum annuum) and asparagus (Asparagus officinalis). Potential nutriceutical D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids
8,13-Abietadien-18-oic acid
Palustric acid is a diterpenoid. Palustric acid is a natural product found in Larix gmelinii var. olgensis, Larix gmelinii var. gmelinii, and other organisms with data available. 8,13-Abietadien-18-oic acid is a constituent of Pinus palustris (pitch pine). Constituent of Pinus palustris (pitch pine)
Enilconazole
Imazalil is a slightly yellow to brown solidified oil. Non-corrosive. Used as a fungicide. 1-[2-(allyloxy)-2-(2,4-dichlorophenyl)ethyl]imidazole is a member of the class of imidazoles in which the hydrogen at position 1 is replaced by a 2-(allyloxy)-2-(2,4-dichlorophenyl)ethyl group. It is a member of imidazoles, an ether and a dichlorobenzene. Enilconazole is a natural product found in Ganoderma lucidum with data available. Enilconazole (synonyms imazalil, chloramizole) is a fungicide widely used in agriculture, particularly in the growing of citrus fruits. Trade names include Freshgard, Fungaflor, and Nuzone. Enilconazole is an Agricultural fungicide Enilconazole is a fungicide widely used in agriculture, particularly in the growing of citrus fruits. It is also called Imazalil, Chloramizole, Freshgard, Fungaflor, and Nuzone C254 - Anti-Infective Agent > C514 - Antifungal Agent D016573 - Agrochemicals D010575 - Pesticides CONFIDENCE standard compound; INTERNAL_ID 924; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7952; ORIGINAL_PRECURSOR_SCAN_NO 7950 CONFIDENCE standard compound; INTERNAL_ID 924; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8037; ORIGINAL_PRECURSOR_SCAN_NO 8036 CONFIDENCE standard compound; INTERNAL_ID 924; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7940; ORIGINAL_PRECURSOR_SCAN_NO 7936 CONFIDENCE standard compound; INTERNAL_ID 924; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7963; ORIGINAL_PRECURSOR_SCAN_NO 7962 CONFIDENCE standard compound; INTERNAL_ID 924; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7958; ORIGINAL_PRECURSOR_SCAN_NO 7957 CONFIDENCE standard compound; INTERNAL_ID 924; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7890; ORIGINAL_PRECURSOR_SCAN_NO 7888 CONFIDENCE standard compound; INTERNAL_ID 8782 CONFIDENCE standard compound; INTERNAL_ID 2858 CONFIDENCE standard compound; INTERNAL_ID 4009 Imazalil (Enilconazole) is a fungicide, widely used in agriculture, particularly in the growing of citrus fruits, also used in veterinary medicine as a topical antimycotic.
Hexahydrocurcumin
Hexahydrocurcumin is a member of the class of compounds known as curcuminoids. Curcuminoids are aromatic compounds containing a curcumin moiety, which is composed of two aryl buten-2-one (feruloyl) chromophores joined by a methylene group. Hexahydrocurcumin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Hexahydrocurcumin can be found in ginger, which makes hexahydrocurcumin a potential biomarker for the consumption of this food product. Hexahydrocurcumin is a diarylheptanoid. Hexahydrocurcumin is a natural product found in Zingiber officinale with data available. [Raw Data] CBA88_Hexahydrocurcum_pos_40eV.txt [Raw Data] CBA88_Hexahydrocurcum_neg_20eV.txt [Raw Data] CBA88_Hexahydrocurcum_pos_10eV.txt [Raw Data] CBA88_Hexahydrocurcum_neg_10eV.txt [Raw Data] CBA88_Hexahydrocurcum_pos_20eV.txt [Raw Data] CBA88_Hexahydrocurcum_pos_50eV.txt [Raw Data] CBA88_Hexahydrocurcum_neg_40eV.txt [Raw Data] CBA88_Hexahydrocurcum_neg_30eV.txt [Raw Data] CBA88_Hexahydrocurcum_neg_50eV.txt [Raw Data] CBA88_Hexahydrocurcum_pos_30eV.txt Hexahydrocurcumin is one of the major metabolites of curcumin and a selective, orally active COX-2 inhibitor. Hexahydrocurcumin is inactive against COX-1. Hexahydrocurcumin has antioxidant, anticancer and anti-inflammatory activities[1][2]. Hexahydrocurcumin is one of the major metabolites of curcumin and a selective, orally active COX-2 inhibitor. Hexahydrocurcumin is inactive against COX-1. Hexahydrocurcumin has antioxidant, anticancer and anti-inflammatory activities[1][2].
Deoxythymidine diphosphate-L-rhamnose
Deoxythymidine diphosphate-L-rhamnose (dTDP-L-rhamnose) is the precursor of L-rhamnose, a saccharide required for the virulence of some pathogenic bacteria. In gram-negative bacteria such as Salmonella enterica, Vibrio cholerae, or Escherichia coli 075:K5, L-rhamnose is an important residue in the O-antigen of lipopolysaccharides, which are essential for resistance to serum killing and colonization. In gram-positive bacteria such as streptococci, the capsule is a recognized virulence factor. For example, L-rhamnose is known to be present in the capsule of Streptococcus suis, a causative agent of meningitis in humans. In Streptococcus mutans, L-rhamnose containing polysaccharides have been implicated in tooth surface colonization and adherence to kidney, muscle, and heart tissues. In mycobacteria, L-rhamnose is fundamental to the structural integrity of the cell wall since it connects the inner peptidoglycan layer to the arabinogalactan polysaccharides. dTDP-L-rhamnose is synthesized from glucose-1-phosphate and deoxythymidine triphosphate (dTTP) via a pathway involving four distinct enzymes. Whereas common sugars such as glucose, fructose, and mannose are all D-configured, bacteria commonly utilize the L-configured carbohydrates in pharmacologically active compounds and their cell-wall structures. The bacterial cell wall is unique to bacteria; neither the cell wall nor the enzymes and chemical intermediates in its formation have analogues in humans. The enzymes involved in dTDP-L-rhamnose synthesis are potential targets for the design of new therapeutic agents (PMID: 10802738, 12773151). 2-deoxy-thymidine-beta-l-rhamnose, also known as dtdp-6-deoxy-L-mannose or thymidine diphosphate-L-rhamnose, is a member of the class of compounds known as pyrimidine nucleotide sugars. Pyrimidine nucleotide sugars are pyrimidine nucleotides bound to a saccharide derivative through the terminal phosphate group. 2-deoxy-thymidine-beta-l-rhamnose is soluble (in water) and a moderately acidic compound (based on its pKa). 2-deoxy-thymidine-beta-l-rhamnose can be found in a number of food items such as black salsify, dill, roman camomile, and tea leaf willow, which makes 2-deoxy-thymidine-beta-l-rhamnose a potential biomarker for the consumption of these food products. DTDP-beta-L-rhamnose is the beta-anomer of dTDP-L-rhamnose. It has a role as an Escherichia coli metabolite. It is functionally related to a dTDP-L-mannose. It is a conjugate acid of a dTDP-6-deoxy-beta-L-mannose(2-). Deoxythymidine diphosphate-L-rhamnose is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). The beta-anomer of dTDP-L-rhamnose.
sulfurein
Sulfuretin is a member of 1-benzofurans. Sulfuretin is a natural product found in Calanticaria bicolor, Dipteryx lacunifera, and other organisms with data available. Sulfuretin inhibits the inflammatory response by suppressing the NF-κB pathway. Sulfuretin can be used for the research of allergic airway inflammation. Sulfuretin reduces oxidative stress, platelet aggregation, and mutagenesis[1]. Sulfuretin is a competitive and potent inhibitor of monophenolase and diphenolase activities with the IC50 of 13.64 μM[2]. Sulfuretin inhibits the inflammatory response by suppressing the NF-κB pathway. Sulfuretin can be used for the research of allergic airway inflammation. Sulfuretin reduces oxidative stress, platelet aggregation, and mutagenesis[1]. Sulfuretin is a competitive and potent inhibitor of monophenolase and diphenolase activities with the IC50 of 13.64 μM[2].
(2S,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol
Borneol appears as a white colored lump-solid with a sharp camphor-like odor. Burns readily. Slightly denser than water and insoluble in water. Used to make perfumes. Borneol is a bornane monoterpenoid that is 1,7,7-trimethylbicyclo[2.2.1]heptane substituted by a hydroxy group at position 2. It has a role as a volatile oil component and a metabolite. Isoborneol is a natural product found in Xylopia sericea, Eupatorium capillifolium, and other organisms with data available. Both Borneol and Isoborneol and their acetates and formates are used as flavouring agents. 2-Bornanol is found in turmeric. Isoborneol ((±)-Isoborneol) is a monoterpenoid alcohol present in the essential oils of numerous medicinal plants and has antioxidant and antiviral properties. Isoborneol is a potent inhibitor of herpes simplex virus type 1 (HSV-1)[1][2]. Isoborneol ((±)-Isoborneol) is a monoterpenoid alcohol present in the essential oils of numerous medicinal plants and has antioxidant and antiviral properties. Isoborneol is a potent inhibitor of herpes simplex virus type 1 (HSV-1)[1][2].
Castanospermine
Castanospermine is a tetrahydroxyindolizidine alkaloid that consists of octahydroindolizine having four hydroxy substituents located at positions 1, 6, 7 and 8 (the 1S,6S,7R,8R,8aR-diastereomer). It has a role as a metabolite, an anti-HIV-1 agent, an anti-inflammatory agent and an EC 3.2.1.* (glycosidase) inhibitor. Castanospermine is a natural product found in Alexa grandiflora, Alexa wachenheimii, and other organisms with data available. A tetrahydroxyindolizidine alkaloid that consists of octahydroindolizine having four hydroxy substituents located at positions 1, 6, 7 and 8 (the 1S,6S,7R,8R,8aR-diastereomer). D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D007004 - Hypoglycemic Agents > D065089 - Glycoside Hydrolase Inhibitors D007155 - Immunologic Factors > D007166 - Immunosuppressive Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D000893 - Anti-Inflammatory Agents D018501 - Antirheumatic Agents D004791 - Enzyme Inhibitors KEIO_ID C043 Castanospermine inhibits all forms of α- and β-glucosidases, especially glucosidase L.
alpha-Methylene-gamma-butyrolactone
Alpha-methylene gamma-butyrolactone is a butan-4-olide having a methylene group at the 3-position. It has a role as a gastrointestinal drug and an anti-ulcer drug. alpha-Methylene-gamma-butyrolactone is a natural product found in Tulipa agenensis, Tulipa humilis, and other organisms with data available. D005765 - Gastrointestinal Agents > D000897 - Anti-Ulcer Agents Tulipalin A (α-Methylene butyrolactone) is a glycoside. Tulipalin A is a causative allergen that induces Allergic contact dermatitides[1]. Tulipalin A (α-Methylene butyrolactone) at low dose affects the functionality of immune cells, such as Jurkat T cells[2]. Tulipalin A (α-Methylene butyrolactone) is a glycoside. Tulipalin A is a causative allergen that induces Allergic contact dermatitides[1]. Tulipalin A (α-Methylene butyrolactone) at low dose affects the functionality of immune cells, such as Jurkat T cells[2].
Citronellal
Isolated from essential oils, especies citronella oilsand is) also present in citrus peel oil, kumquat peel oil, parsley seed oil, ginger, pepper, cocoa, lovage root and other foods. Production synthetically by hydrogenation of 3,7-Dimethyl-2,6-octadienal
Gamma-Linolenic acid
Gamma-linolenic acid is a C18, omega-6 acid fatty acid comprising a linolenic acid having cis- double bonds at positions 6, 9 and 12. It has a role as a human metabolite, a plant metabolite and a mouse metabolite. It is an omega-6 fatty acid and a linolenic acid. It is a conjugate acid of a gamma-linolenate. Gamolenic acid, or gamma-linolenic acid (γ-Linolenic acid) or GLA, is an essential fatty acid (EFA) comprised of 18 carbon atoms with three double bonds that is most commonly found in human milk and other botanical sources. It is an omega-6 polyunsaturated fatty acid (PUFA) also referred to as 18:3n-6; 6,9,12-octadecatrienoic acid; and cis-6, cis-9, cis-12- octadecatrienoic acid. Gamolenic acid is produced minimally in the body as the delta 6-desaturase metabolite of [DB00132]. It is converted to [DB00154], a biosynthetic precursor of monoenoic prostaglandins such as PGE1. While Gamolenic acid is found naturally in the fatty acid fractions of some plant seed oils, [DB11358] and [DB11238] are rich sources of gamolenic acid. Evening primrose oil has been investigated for clinical use in menopausal syndrome, diabetic neuropathy, and breast pain, where gamolenic acid is present at concentrations of 7-14\\\\\%. Gamolenic acid may be found in over-the-counter dietary supplements. Gamolenic acid is also found in some fungal sources and also present naturally in the form of triglycerides. Various clinical indications of gamolenic acid have been studied, including rheumatoid arthritis, atopic eczema, acute respiratory distress syndrome, asthma, premenstrual syndrome, cardiovascular disease, ulcerative colitis, ADHD, cancer, osteoporosis, diabetic neuropathy, and insomnia. gamma-Linolenic acid is a natural product found in Anemone cylindrica, Eurhynchium striatum, and other organisms with data available. Gamolenic Acid is a polyunsaturated long-chain fatty acid with an 18-carbon backbone and exactly three double bonds, originating from the 6th, 9th and 12th positions from the methyl end, with all double bonds in the cis- configuration. An omega-6 fatty acid produced in the body as the delta 6-desaturase metabolite of linoleic acid. It is converted to dihomo-gamma-linolenic acid, a biosynthetic precursor of monoenoic prostaglandins such as PGE1. (From Merck Index, 11th ed) gamma-Linolenic acid, also known as 18:3n6 or GLA, belongs to the class of organic compounds known as linoleic acids and derivatives. These are derivatives of linoleic acid. Linoleic acid is a polyunsaturated omega-6 18-carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. gamma-Linolenic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. gamma-Linolenic acid is an omega-6 fatty acid produced in the body as the delta 6-desaturase metabolite of linoleic acid. It is converted into dihomo-gamma-linolenic acid, a biosynthetic precursor of monoenoic prostaglandins such as PGE1 (PubChem). A C18, omega-6 acid fatty acid comprising a linolenic acid having cis- double bonds at positions 6, 9 and 12. gamma-Linolenic acid or GLA (γ-linolenic acid) (INN: gamolenic acid) is an n−6, or omega-6, fatty acid found primarily in seed oils. When acting on GLA, arachidonate 5-lipoxygenase produces no leukotrienes and the conversion by the enzyme of arachidonic acid to leukotrienes is inhibited. GLA is obtained from vegetable oils such as evening primrose (Oenothera biennis) oil (EPO), blackcurrant seed oil, borage seed oil, and hemp seed oil. GLA is also found in varying amounts in edible hemp seeds, oats, barley,[3] and spirulina.[4] Normal safflower (Carthamus tinctorius) oil does not contain GLA, but a genetically modified GLA safflower oil available in commercial quantities since 2011 contains 40\\\% GLA.[5] Borage oil contains 20\\\% GLA, evening primrose oil ranges from 8\\\% to 10\\\% GLA, and black-currant oil contains 15–20\\\%.[6] The human body produces GLA from linoleic acid (LA). This reaction is catalyzed by Δ6-desaturase (D6D), an enzyme that allows the creation of a double bond on the sixth carbon counting from the carboxyl terminus. LA is consumed sufficiently in most diets, from such abundant sources as cooking oils and meats. However, a lack of GLA can occur when there is a reduction of the efficiency of the D6D conversion (for instance, as people grow older or when there are specific dietary deficiencies) or in disease states wherein there is excessive consumption of GLA metabolites.[7] From GLA, the body forms dihomo-γ-linolenic acid (DGLA). This is one of the body's three sources of eicosanoids (along with AA and EPA.) DGLA is the precursor of the prostaglandin PGH1, which in turn forms PGE1 and the thromboxane TXA1. Both PGE11 and TXA1 are anti-inflammatory; thromboxane TXA1, unlike its series-2 variant, induces vasodilation, and inhibits platelet[8] consequently, TXA1 modulates (reduces) the pro-inflammatory properties of the thromboxane TXA2. PGE1 has a role in regulation of immune system function and is used as the medicine alprostadil. Unlike AA and EPA, DGLA cannot yield leukotrienes. However, it can inhibit the formation of pro-inflammatory leukotrienes from AA.[9] Although GLA is an n−6 fatty acid, a type of acid that is, in general, pro-inflammatory[citation needed], it has anti-inflammatory properties. (See discussion at Essential fatty acid interactions: The paradox of dietary GLA.) Gamma-linolenic acid (γ-Linolenic acid) is an omega-6 (n-6), 18 carbon (18C-) polyunsaturated fatty acid (PUFA) extracted from Perilla frutescens. Gamma-linolenic acid supplements could restore needed PUFAs and mitigate the disease[1]. Gamma-linolenic acid (γ-Linolenic acid) is an omega-6 (n-6), 18 carbon (18C-) polyunsaturated fatty acid (PUFA) extracted from Perilla frutescens. Gamma-linolenic acid supplements could restore needed PUFAs and mitigate the disease[1].
Mezerein
Crystals or white powder. (NTP, 1992) Mezerein is a diterpenoid. D009676 - Noxae > D002273 - Carcinogens D000970 - Antineoplastic Agents
Toralactone
Toralactone is an organic heterotricyclic compound that is 9,10-dihydroxy-1H-benzo[g]isochromen-1-one substituted at positions 3 and 7 by methyl and methoxy groups respectively. It has a role as a plant metabolite. It is an organic heterotricyclic compound, a lactone, a member of phenols, an aromatic ether, a polyketide and a naphtho-alpha-pyrone. It is functionally related to a nor-toralactone. Toralactone is a natural product found in Senna obtusifolia and Senna tora with data available. An organic heterotricyclic compound that is 9,10-dihydroxy-1H-benzo[g]isochromen-1-one substituted at positions 3 and 7 by methyl and methoxy groups respectively. Isolated from seeds of Cassia tora (charota). Toralactone is found in coffee and coffee products, herbs and spices, and pulses. Toralactone is found in coffee and coffee products. Toralactone is isolated from seeds of Cassia tora (charota). Toralactone, isolated from Cassia obtusifolia, mediates hepatoprotection via an Nrf2-dependent anti-oxidative mechanism[1]. Toralactone, isolated from Cassia obtusifolia, mediates hepatoprotection via an Nrf2-dependent anti-oxidative mechanism[1].
Lauric aldehyde
Dodecanal is a long-chain fatty aldehyde that is dodecane in which two hydrogens attached to a terminal carbon are replaced by an oxo group. It has a role as a plant metabolite. It is a 2,3-saturated fatty aldehyde, a medium-chain fatty aldehyde and a long-chain fatty aldehyde. It derives from a hydride of a dodecane. Dodecanal is a natural product found in Mikania cordifolia, Zingiber mioga, and other organisms with data available. Occurs in peel oil from Citrus subspecies and kumquatand is also present in ginger, coriander, chervil and scallop. Flavouring agent. Lauric aldehyde is found in many foods, some of which are mollusks, rocket salad (sspecies), sweet orange, and fruits. Lauric aldehyde is found in citrus. Lauric aldehyde occurs in peel oil from Citrus species and kumquat. Also present in ginger, coriander, chervil and scallop. Lauric aldehyde is a flavouring agent. A long-chain fatty aldehyde that is dodecane in which two hydrogens attached to a terminal carbon are replaced by an oxo group.
4-Vinylphenol
4-hydroxystyrene is a member of the class of phenols that is styrene carrying a hydroxy substituent at position 4. It has a role as a human urinary metabolite and a human xenobiotic metabolite. It derives from a hydride of a styrene. 4-Vinylphenol is a natural product found in Streptomyces, Cedronella canariensis, and other organisms with data available. 4-Vinylphenol is a metabolite found in or produced by Saccharomyces cerevisiae. 4-hydroxystyrene occurs frequently in different ciders, wines, foods and berries, e.g. cloudberry. Styrene is a prohapten metabolized in the skin by aryl hydrocarbon hydroxylase (AHH, EC 1.14.14.1) to styrene epoxide acting as the true hapten. Styrene occurs in nature and as a synthetic product.(PMID: 6713846). Flavour component of tea; flavouring ingredient
Tiglic acid
Tiglic acid is a monocarboxylic unsaturated organic acid. It is found in croton oil and in several other natural products. It has also been isolated from the defensive secretion of certain beetles. Tiglic acid, also known as tiglate or tiglinsaeure, belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present. Tiglic acid has a double bond between the second and third carbons of the chain. Tiglic acid and angelic acid form a pair of cis-trans isomers. Tiglic acid is a volatile and crystallizable substance with a sweet, warm, spicy odour. It is used in making perfumes and flavoring agents. The salts and esters of tiglic acid are called tiglates. Tiglic acid is a 2-methylbut-2-enoic acid having its double bond in trans-configuration. It has a role as a plant metabolite. It is functionally related to a crotonic acid. Tiglic acid is a natural product found in Aloe africana, Azadirachta indica, and other organisms with data available. See also: Arctium lappa Root (part of); Petasites hybridus root (part of). A branched-chain fatty acid consisting of 2-butenoic acid having a methyl group at position 2. Flavouring ingredient KEIO_ID T016 Tiglic acid is a monocarboxylic unsaturated organic acid found in croton oil and in several other natural products. Tiglic aci has a role as a plant metabolite[1]. Tiglic acid is a monocarboxylic unsaturated organic acid found in croton oil and in several other natural products. Tiglic aci has a role as a plant metabolite[1].
alpha-Terpinene
Alpha-Terpinene is one of four isomers of terpinene (the other three being beta terpinene, gamma terpenine, and delta terpinine or terpimolene) that differ in the position of carbon-carbon double bonds. Alpha-Terpinene belongs to the class of organic compounds known as menthane monoterpenes. These are monoterpenes with a structure based on the o-, m-, or p-menthane backbone. p-Menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. alpha-Terpinene is a naturally occurring monoterpene found in allspice, cardamom, and marjoram. alpha-Terpinene is a constituent of many essential oils with oil from Litsea ceylanica being is a major source (20\\\\%) of it. alpha-Terpinene has been found in Citrus, Eucalyptus and Juniperus species, and cannabis plants (PMID:6991645 ). ±-Terpinene is a flavouring agent and is produced industrially by acid-catalyzed rearrangement of ±-pinene. It has perfume and flavoring properties but is mainly used to confer a pleasant odor to industrial fluids. Alpha-terpinene is one of three isomeric monoterpenes differing in the positions of their two double bonds (beta- and gamma-terpinene being the others). In alpha-terpinene the double bonds are at the 1- and 3-positions of the p-menthane skeleton. It has a role as a volatile oil component and a plant metabolite. It is a monoterpene and a cyclohexadiene. alpha-Terpinene is a natural product found in Xylopia aromatica, Xylopia sericea, and other organisms with data available. One of three isomeric monoterpenes differing in the positions of their two double bonds (beta- and gamma-terpinene being the others). In alpha-terpinene the double bonds are at the 1- and 3-positions of the p-menthane skeleton. Alpha-terpinene, also known as 1-isopropyl-4-methyl-1,3-cyclohexadiene or 1-methyl-4-(1-methylethyl)-1,3-cyclohexadiene, is a member of the class of compounds known as menthane monoterpenoids. Menthane monoterpenoids are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. Thus, alpha-terpinene is considered to be an isoprenoid lipid molecule. Alpha-terpinene is a camphoraceous, citrus, and herbal tasting compound and can be found in a number of food items such as summer savory, cabbage, pot marjoram, and wild celery, which makes alpha-terpinene a potential biomarker for the consumption of these food products. Alpha-terpinene can be found primarily in saliva. Alpha-terpinene exists in all eukaryotes, ranging from yeast to humans. α-Terpinene (Terpilene) is a monoterpene found in the essential oils of a large variety of foods and aromatic plants such as Mentha piperita. α-Terpinene is active against Trypanosoma evansi and has the potential for trypanosomosis treatment. α-Terpinene has antioxidant and antifungal properties[1][2][3][4]. α-Terpinene (Terpilene) is a monoterpene found in the essential oils of a large variety of foods and aromatic plants such as Mentha piperita. α-Terpinene is active against Trypanosoma evansi and has the potential for trypanosomosis treatment. α-Terpinene has antioxidant and antifungal properties[1][2][3][4].
Dicyclohexyl phthalate
CONFIDENCE standard compound; INTERNAL_ID 998; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10526; ORIGINAL_PRECURSOR_SCAN_NO 10521 CONFIDENCE standard compound; INTERNAL_ID 998; DATASET 20200303_ENTACT_RP_MIX499; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10560; ORIGINAL_PRECURSOR_SCAN_NO 10557 CONFIDENCE standard compound; INTERNAL_ID 998; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10461; ORIGINAL_PRECURSOR_SCAN_NO 10459 CONFIDENCE standard compound; INTERNAL_ID 998; DATASET 20200303_ENTACT_RP_MIX499; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10525; ORIGINAL_PRECURSOR_SCAN_NO 10523 CONFIDENCE standard compound; INTERNAL_ID 998; DATASET 20200303_ENTACT_RP_MIX499; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10437; ORIGINAL_PRECURSOR_SCAN_NO 10436 CONFIDENCE standard compound; INTERNAL_ID 998; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10483; ORIGINAL_PRECURSOR_SCAN_NO 10481 CONFIDENCE standard compound; INTERNAL_ID 998; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3962; ORIGINAL_PRECURSOR_SCAN_NO 3958 CONFIDENCE standard compound; INTERNAL_ID 998; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3999; ORIGINAL_PRECURSOR_SCAN_NO 3998 CONFIDENCE standard compound; INTERNAL_ID 998; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3955; ORIGINAL_PRECURSOR_SCAN_NO 3952 CONFIDENCE standard compound; INTERNAL_ID 998; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3967; ORIGINAL_PRECURSOR_SCAN_NO 3965 CONFIDENCE standard compound; INTERNAL_ID 998; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3986; ORIGINAL_PRECURSOR_SCAN_NO 3983 CONFIDENCE standard compound; INTERNAL_ID 998; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3985; ORIGINAL_PRECURSOR_SCAN_NO 3982 CONFIDENCE standard compound; INTERNAL_ID 8270 CONFIDENCE standard compound; INTERNAL_ID 2506
Diethyl phthalic acid
Diethyl phthalic acid, also known as diethyl phthalate, 1,2-diethyl phthalic acid or 1,2-benzenedicarboxylic acid diethyl ester, is classified as a member of the benzoic acid esters. Benzoic acid esters are ester derivatives of benzoic acid. Diethyl phthalic acid is considered to be practically insoluble (in water) and basic. This substance is commonly used to make plastics more flexible. Products in which it is found include toothbrushes, automobile parts, tools, toys, and food packaging. Diethyl phthalic acid can be released fairly easily from these products, as it is not part of the chain of chemicals (polymers) that makes up the plastic. Diethyl phthalic acid is also used in cosmetics, insecticides, and aspirin. Phthalate esters can cause reproductive and developmental toxicity. (L1900, A2883) It is a non-carcinogenic (not listed by IARC) potentially toxic compound. (ChemoSummarizer) CONFIDENCE standard compound; EAWAG_UCHEM_ID 3672 Same as: D03804
Dimethyl phthalate
CONFIDENCE standard compound; INTERNAL_ID 978; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10088; ORIGINAL_PRECURSOR_SCAN_NO 10085 ORIGINAL_ACQUISITION_NO 10088; CONFIDENCE standard compound; INTERNAL_ID 978; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_PRECURSOR_SCAN_NO 10085 CONFIDENCE standard compound; INTERNAL_ID 978; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10066; ORIGINAL_PRECURSOR_SCAN_NO 10061 CONFIDENCE standard compound; INTERNAL_ID 978; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10132; ORIGINAL_PRECURSOR_SCAN_NO 10128 CONFIDENCE standard compound; INTERNAL_ID 978; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10163; ORIGINAL_PRECURSOR_SCAN_NO 10160 P - Antiparasitic products, insecticides and repellents > P03 - Ectoparasiticides, incl. scabicides, insecticides and repellents > P03B - Insecticides and repellents D010575 - Pesticides > D007302 - Insect Repellents CONFIDENCE standard compound; EAWAG_UCHEM_ID 3673 CONFIDENCE standard compound; INTERNAL_ID 195 D020011 - Protective Agents D016573 - Agrochemicals D005404 - Fixatives ATC code: P03BX02
2-Methylpyridine
2-methylpyridine, also known as 2-picoline or 2-mepy, is a member of the class of compounds known as methylpyridines. Methylpyridines are organic compounds containing a pyridine ring substituted at one or more positions by a methyl group. 2-methylpyridine is soluble (in water) and a very strong basic compound (based on its pKa). 2-methylpyridine is a bitter and sweat tasting compound found in tea, which makes 2-methylpyridine a potential biomarker for the consumption of this food product. 2-methylpyridine can be found primarily in saliva. 2-methylpyridine exists in all eukaryotes, ranging from yeast to humans. 2-Methylpyridine, or 2-picoline, is the compound described with formula C6H7N. 2-Picoline is a colorless liquid that has an unpleasant odor similar to pyridine. It is mainly used to make vinylpyridine and the agrichemical nitrapyrin . 2-Methylpyridine, or 2-picoline, is the compound described with formula C6H7N. 2-Picoline is a colorless liquid that has an unpleasant odor similar to pyridine. Pyridines including 2-picoline are most crudely prepared by the reaction of acetylene and hydrogen cyanide.
4-Nitrocatechol
4-Nitrocatechol is the by-product of the hydroxylation of 4-Nitrophenol by the human cytochrome P450 (CYP) 2E1. This reaction is a useful metabolic marker for the presence of functional cytochrome P450 2E1 in mammalian cell microsomes. Hepatic and extrahepatic microsomal cytochrome P450 isozymes further catalyze the reduction of p-nitrocatechol to p-aminophenol. (PMID: 8267647, 8214571, 8267647) [HMDB] 4-Nitrocatechol is the by-product of the hydroxylation of 4-nitrophenol by the human cytochrome P450 (CYP) 2E1. This reaction is a useful metabolic marker for the presence of functional cytochrome P450 2E1 in mammalian cell microsomes. Hepatic and extrahepatic microsomal cytochrome P450 isozymes further catalyze the reduction of p-nitrocatechol into p-aminophenol (PMID: 8267647, 8214571, 8267647). 4-Nitrocatechol is a potent lipoxygenase inhibitor[1]. 4-Nitrocatechol is a potent lipoxygenase inhibitor[1].
L-2,4-diaminobutyric acid
L-3-Amino-isobutanoic acid is a component of branched-chain amino acid biosynthesis and metabolism. It can also be used in pyrimidine metabolism. L-3-Amino-isobutanoic acid is produced from S-methylmalonate semialdehyde by the enzyme 4-aminobutyrate aminotransferase. KEIO_ID D038 L-DABA (L-2,4-Diaminobutyric acid) is a week GABA transaminase inhibitor with an IC50 of larger than 500 μM; exhibits antitumor activity in vivo and in vitro. L-DABA (L-2,4-Diaminobutyric acid) is a week GABA transaminase inhibitor with an IC50 of larger than 500 μM; exhibits antitumor activity in vivo and in vitro.
Baclofen
Baclofen is a gamma-amino-butyric acid (GABA) derivative used as a skeletal muscle relaxant. Baclofen stimulates GABA-B receptors leading to decreased frequency and amplitude of muscle spasms. It is especially useful in treating muscle spasticity associated with spinal cord injury. It appears to act primarily at the spinal cord level by inhibiting spinal polysynaptic afferent pathways and, to a lesser extent, monosynaptic afferent pathways. M - Musculo-skeletal system > M03 - Muscle relaxants > M03B - Muscle relaxants, centrally acting agents D018377 - Neurotransmitter Agents > D018682 - GABA Agents > D018755 - GABA Agonists D018373 - Peripheral Nervous System Agents > D009465 - Neuromuscular Agents C78281 - Agent Affecting Musculoskeletal System > C29696 - Muscle Relaxant D002491 - Central Nervous System Agents (R)-Baclofen (Arbaclofen) is a selective GABAB receptor agonist[1]. Baclofen, a lipophilic derivative of γ-aminobutyric acid (GABA), is an orally active, selective metabotropic GABAB receptor (GABABR) agonist. Baclofen mimics the action of GABA and produces slow presynaptic inhibition through the GABAB receptor. Baclofen has high blood brain barrier penetrance. Baclofen has the potential for muscle spasticity research[1][2][3].
Spermine
Spermine, also known as gerontine or musculamine, belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen. The resultin N-carbamoylputrescine is acted on by a hydrolase to split off urea group, leaving putrescine. The precursor for synthesis of spermine is the amino acid ornithine. The intermediate is spermidine. Spermine is a drug. Spermine exists in all living species, ranging from bacteria to humans. 5-methylthioadenosine and spermine can be biosynthesized from S-adenosylmethioninamine and spermidine through its interaction with the enzyme spermine synthase. Another pathway in plants starts with decarboxylation of L-arginine to produce agmatine. In humans, spermine is involved in spermidine and spermine biosynthesis. Outside of the human body, spermine is found, on average, in the highest concentration in oats. Spermine has also been detected, but not quantified in several different foods, such as sapodilla, mexican groundcherries, cloves, sourdocks, and sunflowers. This could make spermine a potential biomarker for the consumption of these foods. This decarboxylation gives putrescine. The name spermin was first used by the German chemists Ladenburg and Abel in 1888, and the correct structure of spermine was not finally established until 1926, simultaneously in England (by Dudley, Rosenheim, and Starling) and Germany (by Wrede et al.). In one pathway L-glutamine is the precursor to L-ornithine, after which the synthesis of spermine from L-ornithine follows the same pathway as in animals. Spermine is a potentially toxic compound. [Spectral] Spermine (exact mass = 202.21575) and Spermidine (exact mass = 145.1579) were not completely separated on HPLC under the present analytical conditions as described in AC$XXX. Additionally some of the peaks in this data contains dimers and other unidentified ions. Occurs as phosphate in ox pancreas, yeast and meat products IPB_RECORD: 270; CONFIDENCE confident structure KEIO_ID S011; [MS2] KO009230 KEIO_ID S011 Spermine (NSC 268508) functions directly as a free radical scabenger to protect DNA from free radical attack. Spermine has antiviral effects. Spermine (NSC 268508) functions directly as a free radical scabenger to protect DNA from free radical attack. Spermine has antiviral effects.
Tolmetin
Tolmetin is only found in individuals that have used or taken this drug. It is a non-steroidal anti-inflammatory agent (anti-inflammatory agents, NON-steroidal) similar in mode of action to indomethacin. [PubChem]The mode of action of tolmetin is not known. However, studies in laboratory animals and man have demonstrated that the anti-inflammatory action of tolmetin is not due to pituitary-adrenal stimulation. Tolmetin inhibits prostaglandin synthetase in vitro and lowers the plasma level of prostaglandin E in man. This reduction in prostaglandin synthesis may be responsible for the anti-inflammatory action. Tolmetin does not appear to alter the course of the underlying disease in man. M - Musculo-skeletal system > M02 - Topical products for joint and muscular pain > M02A - Topical products for joint and muscular pain > M02AA - Antiinflammatory preparations, non-steroids for topical use M - Musculo-skeletal system > M01 - Antiinflammatory and antirheumatic products > M01A - Antiinflammatory and antirheumatic products, non-steroids > M01AB - Acetic acid derivatives and related substances D018501 - Antirheumatic Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D016861 - Cyclooxygenase Inhibitors C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D000893 - Anti-Inflammatory Agents KEIO_ID T044; [MS2] KO009288 D004791 - Enzyme Inhibitors KEIO_ID T044
Chlorpheniramine
Chlorpheniramine is a histamine H1 antagonist used in allergic reactions, hay fever, rhinitis, urticaria, and asthma. It has also been used in veterinary applications. One of the most widely used of the classical antihistaminics, it generally causes less drowsiness and sedation than Promethazine. -- Pubchem; Chlorphenamine or chlorpheniramine, commonly marketed as its salt chlorphenamine maleate (Chlor- Trimeton, Piriton, Chlor- Tripolon), is a first generation antihistamine used in the prevention of the symptoms of allergic conditions such as rhinitis and urticaria.- wikipedia. A histamine H1 antagonist used in allergic reactions, hay fever, rhinitis, urticaria, and asthma. It has also been used in veterinary applications. One of the most widely used of the classical antihistaminics, it generally causes less drowsiness and sedation than Promethazine. -- Pubchem; Chlorphenamine or chlorpheniramine, commonly marketed as its salt chlorphenamine maleate (Chlor- Trimeton, Piriton, Chlor- Tripolon), is a first generation antihistamine used in the prevention of the symptoms of allergic conditions such as rhinitis and urticaria.- wikipedia [HMDB] R - Respiratory system > R06 - Antihistamines for systemic use > R06A - Antihistamines for systemic use > R06AB - Substituted alkylamines D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D006633 - Histamine Antagonists C308 - Immunotherapeutic Agent > C29578 - Histamine-1 Receptor Antagonist D003879 - Dermatologic Agents > D000982 - Antipruritics D018926 - Anti-Allergic Agents
Triethanolamine
Triethanolamine, also known as H3TEA or trolamine, belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom. A 2009 study stated that patch test reactions reveal a slight irritant potential instead of a true allergic response in several cases, and also indicated the risk of skin sensitization to TEOA seems to be very low. Triethanolamine is a drug. Triethanolamine is a potentially toxic compound. Triethanolamine aka Trolamine (abbr. as TEOA to distinguish it from TEA which is for triethylamine) is a viscous organic compound that is both a tertiary amine and a triol. TEOA is used to provide a sensitivity boost to silver-halide-based holograms, and also as a swelling agent to color shift holograms. Approximately 150,000 tonnes were produced in 1999. D - Dermatologicals > D03 - Preparations for treatment of wounds and ulcers > D03A - Cicatrizants Acquisition and generation of the data is financially supported in part by CREST/JST. KEIO_ID T022
Ketorolac
Ketorolac is only found in individuals that have used or taken this drug. It is a pyrrolizine carboxylic acid derivative structurally related to indomethacin. It is an NSAID and is used principally for its analgesic activity (from Martindale The Extra Pharmacopoeia, 31st ed). Ketorolac is a nonsteroidal anti-inflammatory drug (NSAID) chemically related to indomethacin and tolmetin. Ketorolac tromethamine is a racemic mixture of [-]S- and [+]R-enantiomeric forms, with the S-form having analgesic activity. Its antiinflammatory effects are believed to be due to inhibition of both cylooxygenase-1 (COX-1) and cylooxygenase-2 (COX-2) which leads to the inhibition of prostaglandin synthesis leading to decreased formation of precursors of prostaglandins and thromboxanes from arachidonic acid. The resultant reduction in prostaglandin synthesis and activity may be at least partially responsible for many of the adverse, as well as the therapeutic, effects of these medications. Analgesia is probably produced via a peripheral action in which blockade of pain impulse generation results from decreased prostaglandin activity. However, inhibition of the synthesis or actions of other substances that sensitize pain receptors to mechanical or chemical stimulation may also contribute to the analgesic effect. In terms of the ophthalmic applications of ketorolac - ocular administration of ketorolac reduces prostaglandin E2 levels in aqueous humor, secondary to inhibition of prostaglandin biosynthesis. M - Musculo-skeletal system > M01 - Antiinflammatory and antirheumatic products > M01A - Antiinflammatory and antirheumatic products, non-steroids > M01AB - Acetic acid derivatives and related substances S - Sensory organs > S01 - Ophthalmologicals > S01B - Antiinflammatory agents > S01BC - Antiinflammatory agents, non-steroids D018501 - Antirheumatic Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D016861 - Cyclooxygenase Inhibitors C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics C471 - Enzyme Inhibitor > C1323 - Cyclooxygenase Inhibitor D000893 - Anti-Inflammatory Agents D004791 - Enzyme Inhibitors
N-Acetyltryptophan
N-Acetyl-L-tryptophan or N-Acetyltryptophan, belongs to the class of organic compounds known as N-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. N-Acetyltryptophan can also be classified as an alpha amino acid or a derivatized alpha amino acid. Technically, N-Acetyltryptophan is a biologically available N-terminal capped form of the proteinogenic alpha amino acid L-tryptophan. N-acetyl amino acids can be produced either via direct synthesis of specific N-acetyltransferases or via the proteolytic degradation of N-acetylated proteins by specific hydrolases. N-terminal acetylation of proteins is a widespread and highly conserved process in eukaryotes that is involved in protection and stability of proteins (PMID: 16465618). About 85\\\\\% of all human proteins and 68\\\\\% of all yeast proteins are acetylated at their N-terminus (PMID: 21750686). Several proteins from prokaryotes and archaea are also modified by N-terminal acetylation. The majority of eukaryotic N-terminal-acetylation reactions occur through N-acetyltransferase enzymes or NAT’s (PMID: 30054468). These enzymes consist of three main oligomeric complexes NatA, NatB, and NatC, which are composed of at least a unique catalytic subunit and one unique ribosomal anchor. The substrate specificities of different NAT enzymes are mainly determined by the identities of the first two N-terminal residues of the target protein. The human NatA complex co-translationally acetylates N-termini that bear a small amino acid (A, S, T, C, and occasionally V and G) (PMID: 30054468). NatA also exists in a monomeric state and can post-translationally acetylate acidic N-termini residues (D-, E-). NatB and NatC acetylate N-terminal methionine with further specificity determined by the identity of the second amino acid. N-acetylated amino acids, such as N-acetyltryptophan can be released by an N-acylpeptide hydrolase from peptides generated by proteolytic degradation (PMID: 16465618). In addition to the NAT enzymes and protein-based acetylation, N-acetylation of free tryptophan can also occur. Many N-acetylamino acids, including N-acetyltryptophan are classified as uremic toxins if present in high abundance in the serum or plasma (PMID: 26317986; PMID: 20613759). Uremic toxins are a diverse group of endogenously produced molecules that, if not properly cleared or eliminated by the kidneys, can cause kidney damage, cardiovascular disease and neurological deficits (PMID: 18287557). N-Acetyltryptophan has also been used as a protein stabilizer. It prevents protein molecules from oxidative degradation by scavenging oxygen dissolved in protein solutions (PMID: 21903216 ). N-Acetyltryptophan has been identified as a catabolite of tryptophan generated by the gut microbiota. After absorption through the intestinal epithelium, tryptophan catabolites enter the bloodstream and are later excreted in the urine (PMID: 28916042). N-Acetyltryptophan is an inhibitor of cytochrome c release and an antagonist of the neurokinin 1 receptor (NK-1R). These inhibitory effects are thought have a useful role in neuroprotection. For instance, in mouse models of amyotrophic lateral sclerosis (ALS) the administration of N-Acetyltryptophan has been shown delay disease onset, extend survival, and ameliorate deterioration in motor performance ALS transgenic mice (PMID: 25986728). N-acetyltryptophan has been shown to significantly reduce blood-brain barrier permeability and improve functional outcome in rat models of traumatic brain injury (PMID: 29256408). N-Acetyltryptophan has also been shown to have a role in preventing hepatic ischemia-reperfusion injury. This is thought to occur through de-activation of the RIP2/caspase/IL-1beta signaling pathway (PMID: 31184936). D004791 - Enzyme Inhibitors > D011480 - Protease Inhibitors Ac-DL-Trp-OH is an endogenous metabolite. Ac-DL-Trp-OH is an endogenous metabolite. N-Acetyl-L-tryptophan is an endogenous metabolite.
Naltrexone
Derivative of noroxymorphone that is the N-cyclopropylmethyl congener of naloxone. It is a narcotic antagonist that is effective orally, longer lasting and more potent than naloxone, and has been proposed for the treatment of heroin addiction. The FDA has approved naltrexone for the treatment of alcohol dependence. [PubChem] N - Nervous system > N07 - Other nervous system drugs > N07B - Drugs used in addictive disorders > N07BB - Drugs used in alcohol dependence D002492 - Central Nervous System Depressants > D009294 - Narcotics > D053610 - Opiate Alkaloids COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D009292 - Narcotic Antagonists D002491 - Central Nervous System Agents > D000427 - Alcohol Deterrents C78272 - Agent Affecting Nervous System > C681 - Opiate Antagonist CONFIDENCE standard compound; EAWAG_UCHEM_ID 2830 Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
3,5-Diiodo-L-tyrosine
3,5-Diiodo-L-tyrosine, also known as diiy or DIT, belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. 3,5-Diiodo-L-tyrosine exists in all living organisms, ranging from bacteria to humans. In humans, 3,5-diiodo-L-tyrosine is involved in thyroid hormone synthesis. 3,5-Diiodo-L-tyrosine is a product from the iodination of monoiodotyrosine. A product from the iodination of monoiodotyrosine. In the biosynthesis of thyroid hormones, diiodotyrosine residues are coupled with other monoiodotyrosine or diiodotyrosine residues to form T4 or T3 thyroid hormones (thyroxine and triiodothyronine). [HMDB] H - Systemic hormonal preparations, excl. sex hormones and insulins > H03 - Thyroid therapy > H03B - Antithyroid preparations D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones KEIO_ID D056
Stearic acid
Stearic acid, also known as stearate or N-octadecanoic acid, is a member of the class of compounds known as long-chain fatty acids. Long-chain fatty acids are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Thus, stearic acid is considered to be a fatty acid lipid molecule. Stearic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Stearic acid can be synthesized from octadecane. Stearic acid is also a parent compound for other transformation products, including but not limited to, 3-oxooctadecanoic acid, (9S,10S)-10-hydroxy-9-(phosphonooxy)octadecanoic acid, and 16-methyloctadecanoic acid. Stearic acid can be found in a number of food items such as green bell pepper, common oregano, ucuhuba, and babassu palm, which makes stearic acid a potential biomarker for the consumption of these food products. Stearic acid can be found primarily in most biofluids, including urine, feces, cerebrospinal fluid (CSF), and sweat, as well as throughout most human tissues. Stearic acid exists in all living species, ranging from bacteria to humans. In humans, stearic acid is involved in the plasmalogen synthesis. Stearic acid is also involved in mitochondrial beta-oxidation of long chain saturated fatty acids, which is a metabolic disorder. Moreover, stearic acid is found to be associated with schizophrenia. Stearic acid is a non-carcinogenic (not listed by IARC) potentially toxic compound. Stearic acid ( STEER-ik, stee-ARR-ik) is a saturated fatty acid with an 18-carbon chain and has the IUPAC name octadecanoic acid. It is a waxy solid and its chemical formula is C17H35CO2H. Its name comes from the Greek word στέαρ "stéar", which means tallow. The salts and esters of stearic acid are called stearates. As its ester, stearic acid is one of the most common saturated fatty acids found in nature following palmitic acid. The triglyceride derived from three molecules of stearic acid is called stearin . Stearic acid, also known as octadecanoic acid or C18:0, belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Stearic acid (its ester is called stearate) is a saturated fatty acid that has 18 carbons and is therefore a very hydrophobic molecule that is practically insoluble in water. It exists as a waxy solid. In terms of its biosynthesis, stearic acid is produced from carbohydrates via the fatty acid synthesis machinery wherein acetyl-CoA contributes two-carbon building blocks, up to the 16-carbon palmitate, via the enzyme complex fatty acid synthase (FA synthase), at which point a fatty acid elongase is needed to further lengthen it. After synthesis, there are a variety of reactions it may undergo, including desaturation to oleate via stearoyl-CoA desaturase (PMID: 16477801). Stearic acid is found in all living organisms ranging from bacteria to plants to animals. It is one of the useful types of saturated fatty acids that comes from many animal and vegetable fats and oils. For example, it is a component of cocoa butter and shea butter. It is used as a food additive, in cleaning and personal care products, and in lubricants. Its name comes from the Greek word stear, which means ‚Äòtallow‚Äô or ‚Äòhard fat‚Äô. Stearic acid is a long chain dietary saturated fatty acid which exists in many animal and vegetable fats and oils. Stearic acid is a long chain dietary saturated fatty acid which exists in many animal and vegetable fats and oils.
6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine
CONFIDENCE standard compound; INTERNAL_ID 1296; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7123; ORIGINAL_PRECURSOR_SCAN_NO 7121
CONFIDENCE standard compound; INTERNAL_ID 1296; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7114; ORIGINAL_PRECURSOR_SCAN_NO 7112
CONFIDENCE standard compound; INTERNAL_ID 1296; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7136; ORIGINAL_PRECURSOR_SCAN_NO 7132
CONFIDENCE standard compound; INTERNAL_ID 1296; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7127; ORIGINAL_PRECURSOR_SCAN_NO 7125
CONFIDENCE standard compound; INTERNAL_ID 1296; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7139; ORIGINAL_PRECURSOR_SCAN_NO 7137
CONFIDENCE standard compound; INTERNAL_ID 1296; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7129; ORIGINAL_PRECURSOR_SCAN_NO 7127
6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine is a major soil metabolite of Atrazine
Betamethasone
A glucocorticoid given orally, parenterally, by local injection, by inhalation, or applied topically in the management of various disorders in which corticosteroids are indicated. Its lack of mineralocorticoid properties makes betamethasone particularly suitable for treating cerebral edema and congenital adrenal hyperplasia. (From Martindale, The Extra Pharmacopoeia, 30th ed, p724) CONFIDENCE standard compound; INTERNAL_ID 552; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8694; ORIGINAL_PRECURSOR_SCAN_NO 8691 CONFIDENCE standard compound; INTERNAL_ID 552; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8605; ORIGINAL_PRECURSOR_SCAN_NO 8603 CONFIDENCE standard compound; INTERNAL_ID 552; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8664; ORIGINAL_PRECURSOR_SCAN_NO 8662 CONFIDENCE standard compound; INTERNAL_ID 552; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8652; ORIGINAL_PRECURSOR_SCAN_NO 8651 CONFIDENCE standard compound; INTERNAL_ID 552; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8702; ORIGINAL_PRECURSOR_SCAN_NO 8699 CONFIDENCE standard compound; INTERNAL_ID 552; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8704; ORIGINAL_PRECURSOR_SCAN_NO 8702 A - Alimentary tract and metabolism > A07 - Antidiarrheals, intestinal antiinflammatory/antiinfective agents > A07E - Intestinal antiinflammatory agents > A07EA - Corticosteroids acting locally H - Systemic hormonal preparations, excl. sex hormones and insulins > H02 - Corticosteroids for systemic use > H02A - Corticosteroids for systemic use, plain > H02AB - Glucocorticoids S - Sensory organs > S01 - Ophthalmologicals > S01C - Antiinflammatory agents and antiinfectives in combination > S01CB - Corticosteroids/antiinfectives/mydriatics in combination D - Dermatologicals > D07 - Corticosteroids, dermatological preparations > D07X - Corticosteroids, other combinations > D07XC - Corticosteroids, potent, other combinations R - Respiratory system > R03 - Drugs for obstructive airway diseases > R03B - Other drugs for obstructive airway diseases, inhalants > R03BA - Glucocorticoids C - Cardiovascular system > C05 - Vasoprotectives > C05A - Agents for treatment of hemorrhoids and anal fissures for topical use > C05AA - Corticosteroids D - Dermatologicals > D07 - Corticosteroids, dermatological preparations > D07A - Corticosteroids, plain > D07AC - Corticosteroids, potent (group iii) R - Respiratory system > R01 - Nasal preparations > R01A - Decongestants and other nasal preparations for topical use > R01AD - Corticosteroids S - Sensory organs > S03 - Ophthalmological and otological preparations > S03B - Corticosteroids > S03BA - Corticosteroids D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D005938 - Glucocorticoids S - Sensory organs > S01 - Ophthalmologicals > S01B - Antiinflammatory agents > S01BA - Corticosteroids, plain C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C308 - Immunotherapeutic Agent > C574 - Immunosuppressant > C211 - Therapeutic Corticosteroid S - Sensory organs > S02 - Otologicals > S02B - Corticosteroids > S02BA - Corticosteroids D019141 - Respiratory System Agents > D018927 - Anti-Asthmatic Agents CONFIDENCE standard compound; EAWAG_UCHEM_ID 3242 D000893 - Anti-Inflammatory Agents
Levamisole
An antihelminthic drug that has been tried experimentally in rheumatic disorders where it apparently restores the immune response by increasing macrophage chemotaxis and T-lymphocyte function. Paradoxically, this immune enhancement appears to be beneficial in rheumatoid arthritis where dermatitis, leukopenia, and thrombocytopenia, and nausea and vomiting have been reported as side effects. (From Smith and Reynard, Textbook of Pharmacology, 1991, p435-6) P - Antiparasitic products, insecticides and repellents > P02 - Anthelmintics > P02C - Antinematodal agents > P02CE - Imidazothiazole derivatives C308 - Immunotherapeutic Agent > C210 - Immunoadjuvant > C2141 - Chemo Immunostimulant Adjuvant D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000871 - Anthelmintics COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials CONFIDENCE standard compound; EAWAG_UCHEM_ID 2857 CONFIDENCE standard compound; INTERNAL_ID 1172 D018501 - Antirheumatic Agents D007155 - Immunologic Factors C2140 - Adjuvant Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Levamisole ((-)-Levamisole), an anthelmintic agent with immunomodulatory properties. Levamisole acts as a positive allosteric modulator (PAM) for the α3β2 (EC50=300 μM) and α3β4 (EC50=100 μM) subtype of nAChRs. Orally active[1][2].
Sulfanilic acid
CONFIDENCE standard compound; EAWAG_UCHEM_ID 652 KEIO_ID S073
Hexaconazole
CONFIDENCE standard compound; INTERNAL_ID 1269; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9950; ORIGINAL_PRECURSOR_SCAN_NO 9948 CONFIDENCE standard compound; INTERNAL_ID 1269; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9938; ORIGINAL_PRECURSOR_SCAN_NO 9937 CONFIDENCE standard compound; INTERNAL_ID 1269; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9900; ORIGINAL_PRECURSOR_SCAN_NO 9899 CONFIDENCE standard compound; INTERNAL_ID 1269; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9947; ORIGINAL_PRECURSOR_SCAN_NO 9942 CONFIDENCE standard compound; INTERNAL_ID 1269; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9912; ORIGINAL_PRECURSOR_SCAN_NO 9911 CONFIDENCE standard compound; INTERNAL_ID 1269; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9988; ORIGINAL_PRECURSOR_SCAN_NO 9986
1-Methyladenine
1-Methyladenine is the product of reaction between 1-methyladenosine and water which is catalyzed by 1-methyladenosine nucleosidase (EC:3.2.2.13). 1-Methyladenine is a product of alkylation damage in DNA which can be repaired by damage reversal by oxidative demethylation, a reaction requiring ferrous iron and 2-oxoglutarate as cofactor and co-substrate, respectively (PMID:15576352). 1-Methyladenine is found to be associated with adenosine deaminase (ADA) deficiency, which is an inborn error of metabolism. 1-Methyladenine is the product of reaction between 1-methyladenosine and water which is catalyzed by 1-methyladenosine nucleosidase. (EC:3.2.2.13) KEIO_ID M074
Diaminopimelic acid
Diaminopimelic acid or DAPA is a lysine-like amino acid derivative that is a key component of the bacterial cell wall. DAPA is incorporated or integrated into peptidoglycan of gram negative bacteria and is the attachment point for Brauns lipoprotein (BLP or Murein Lipoprotein). BLP is found in gram-negative cell walls and is one of the most abundant membrane proteins. BLP is bound at its C-terminal end (a lysine) by a covalent bond to the peptidoglycan layer (specifically to diaminopimelic acid molecules) and is embedded in the outer membrane by its hydrophobic head (a cysteine with lipids attached). BLP tightly links the two layers and provides structural integrity to the bacterial outer membrane. Diaminopimelic acid can be found in human urine or feces due to the lysis or enzymatic breakdown of gram negative gut microbes. Acquisition and generation of the data is financially supported in part by CREST/JST. 2,6-Diaminoheptanedioic acid is an endogenous metabolite.
Methylmalonyl-CoA
Methylmalonyl-CoA is an intermediate in the metabolism of Propanoate. It is a substrate for Malonyl-CoA decarboxylase (mitochondrial), Methylmalonyl-CoA mutase (mitochondrial) and Methylmalonyl-CoA epimerase (mitochondrial). [HMDB] Methylmalonyl-CoA is an intermediate in the metabolism of Propanoate. It is a substrate for Malonyl-CoA decarboxylase (mitochondrial), Methylmalonyl-CoA mutase (mitochondrial) and Methylmalonyl-CoA epimerase (mitochondrial).
Methylmalonic acid
Methylmalonic acid is a malonic acid derivative, which is a vital intermediate in the metabolism of fat and protein. In particular, the coenzyme A-linked form of methylmalonic acid, methylmalonyl-CoA, is converted into succinyl-CoA by methylmalonyl-CoA mutase in a reaction that requires vitamin B12 as a cofactor. In this way, methylmalonic acid enters the Krebs cycle and is thus part of one of the anaplerotic reactions. Abnormalities in methylmalonic acid metabolism lead to methylmalonic aciduria. This inborn error of metabolism is attributed to a block in the enzymatic conversion of methylmalonyl CoA to succinyl CoA. Methylmalonic acid is also found to be associated with other inborn errors of metabolism, including cobalamin deficiency, cobalamin malabsorption, malonyl-CoA decarboxylase deficiency, and transcobalamin II deficiency. When present in sufficiently high levels, methylmalonic acid can act as an acidogen and a metabotoxin. An acidogen is an acidic compound that induces acidosis, which has multiple adverse effects on many organ systems. A metabotoxin is an endogenously produced metabolite that causes adverse health effects at chronically high levels. Chronically high levels of methylmalonic acid are associated with at least 5 inborn errors of metabolism, including Malonyl CoA decarboxylase deficiency, Malonic Aciduria, Methylmalonate Semialdehyde Dehydrogenase Deficiency, Methylmalonic Aciduria and Methylmalonic Aciduria Due to Cobalamin-Related Disorders. Methylmalonic acid is an organic acid and abnormally high levels of organic acids in the blood (organic acidemia), urine (organic aciduria), the brain, and other tissues lead to general metabolic acidosis. Acidosis typically occurs when arterial pH falls below 7.35. In infants with acidosis, the initial symptoms include poor feeding, vomiting, loss of appetite, weak muscle tone (hypotonia), and lack of energy (lethargy). These can progress to heart abnormalities, kidney abnormalities, liver damage, seizures, coma, and possibly death. These are also the characteristic symptoms of the untreated IEMs mentioned above. Many affected children with organic acidemias experience intellectual disability or delayed development. In adults, acidosis or acidemia is characterized by headaches, confusion, feeling tired, tremors, sleepiness, and seizures. A malonic acid derivative which is a vital intermediate in the metabolism of fat and protein. Abnormalities in methylmalonic acid metabolism lead to methylmalonic aciduria. This metabolic disease is attributed to a block in the enzymatic conversion of methylmalonyl CoA to succinyl CoA. [HMDB] KEIO_ID M014 Methylmalonic acid (Methylmalonate) is an indicator of Vitamin B-12 deficiency in cancer. Methylmalonic acid (Methylmalonate) is an indicator of Vitamin B-12 deficiency in cancer.
Bisphenol F
4,4'-Dihydroxydiphenylmethane is a phenolic derivative with antioxidant activities[1]. 4,4'-Dihydroxydiphenylmethane is a phenolic derivative with antioxidant activities[1].
Phosphoethanolamine
O-Phosphoethanolamine, also known as PEA, phosphorylethanolamine, colamine phosphoric acid or ethanolamine O-phosphate, belongs to the class of organic compounds known as phosphoethanolamines. Phosphoethanolamines are compounds containing a phosphate linked to the second carbon of an ethanolamine. O-Phosphoethanolamine is used in the biosynthesis of two different types of phospholipids: glycerophospholipids and sphingolipids. O-Phosphoethanolamine exists in all living species, ranging from bacteria to plants to humans. Within humans, O-phosphoethanolamine participates in a number of enzymatic reactions. In particular, cytidine triphosphate and O-phosphoethanolamine can be converted into CDP-ethanolamine; which is mediated by the enzyme ethanolamine-phosphate cytidylyltransferase. In addition, O-phosphoethanolamine can be biosynthesized from ethanolamine; which is catalyzed by the enzyme choline/ethanolamine kinase. In humans, O-phosphoethanolamine is involved in phosphatidylcholine biosynthesis. O-phosphoethanolamine is also a product of the metabolism of sphingolipids. In particular, sphinglipids are metabolized in vivo to phosphorylethanolamine and a fatty aldehyde, generally palmitaldehyde. Both metabolites are ultimately converted to glycerophospholipids. The lipids are first phosphorylated by a kinase and then cleaved by the pyridoxal-dependent sphinganine-1-phosphate aldolase. Elevated urine levels of O-Phosphoethanolamine or PEA can be used to help in the diagnosis of Hypophosphatasia (HPP). Reference ranges for urinary PEA vary according to age and somewhat by diet, and follow a circadian rhythm. Outside of the human body, O-phosphoethanolamine has been detected, but not quantified in, several different foods, such as oxheart cabbages, anises, shiitakes, abalones, and teffs. Phosphoryl-ethanolamine, also known as colamine phosphoric acid or ethanolamine phosphate, is a member of the class of compounds known as phosphoethanolamines. Phosphoethanolamines are compounds containing a phosphate linked to the second carbon of an ethanolamine. Phosphoryl-ethanolamine is soluble (in water) and a moderately acidic compound (based on its pKa). Phosphoryl-ethanolamine can be found in a number of food items such as pepper (capsicum), black salsify, cascade huckleberry, and redcurrant, which makes phosphoryl-ethanolamine a potential biomarker for the consumption of these food products. Phosphoryl-ethanolamine can be found primarily in most biofluids, including cerebrospinal fluid (CSF), blood, saliva, and feces. Phosphoryl-ethanolamine exists in all living species, ranging from bacteria to humans. In humans, phosphoryl-ethanolamine is involved in several metabolic pathways, some of which include phosphatidylethanolamine biosynthesis PE(22:5(4Z,7Z,10Z,13Z,16Z)/22:5(4Z,7Z,10Z,13Z,16Z)), phosphatidylethanolamine biosynthesis PE(14:0/20:1(11Z)), phosphatidylethanolamine biosynthesis PE(20:2(11Z,14Z)/20:3(8Z,11Z,14Z)), and phosphatidylethanolamine biosynthesis PE(22:5(7Z,10Z,13Z,16Z,19Z)/16:1(9Z)). Phosphoryl-ethanolamine is also involved in few metabolic disorders, which include fabry disease, gaucher disease, and krabbe disease. Moreover, phosphoryl-ethanolamine is found to be associated with traumatic brain injury. Acquisition and generation of the data is financially supported in part by CREST/JST. KEIO_ID E009 Phosphorylethanolamine is an endogenous metabolite. Phosphorylethanolamine is an endogenous metabolite.
Tridecanoic acid
Tridecanoic acid, also known as N-tridecanoate or C13:0, belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Tridecanoic acid is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Tridecanoic acid is a potentially toxic compound. Tridecanoic acid is a short-chain fatty acid. Tridecanoic acid is found in many foods, some of which are nutmeg, muskmelon, black elderberry, and coconut. Tridecanoic acid (N-Tridecanoic acid), a 13-carbon medium-chain saturated fatty acid, can serve as an antipersister and antibiofilm agent that may be applied to research bacterial infections. Tridecanoic acid inhibits Escherichia coli persistence and biofilm formation[1]. Tridecanoic acid (N-Tridecanoic acid), a 13-carbon medium-chain saturated fatty acid, can serve as an antipersister and antibiofilm agent that may be applied to research bacterial infections. Tridecanoic acid inhibits Escherichia coli persistence and biofilm formation[1].
Guanosine diphosphate mannose
Guanosine diphosphate mannose, also known as gdp-D-mannose or guanosine pyrophosphoric acid mannose, is a member of the class of compounds known as purine nucleotide sugars. Purine nucleotide sugars are purine nucleotides bound to a saccharide derivative through the terminal phosphate group. Guanosine diphosphate mannose is slightly soluble (in water) and a moderately acidic compound (based on its pKa). Guanosine diphosphate mannose can be found in a number of food items such as sorrel, common persimmon, citrus, and butternut, which makes guanosine diphosphate mannose a potential biomarker for the consumption of these food products. Guanosine diphosphate mannose exists in all living species, ranging from bacteria to humans. In humans, guanosine diphosphate mannose is involved in a couple of metabolic pathways, which include fructose and mannose degradation and fructose intolerance, hereditary. Guanosine diphosphate mannose is also involved in fructosuria, which is a metabolic disorder. Guanosine diphosphate mannose or GDP-mannose is a nucleotide sugar that is a substrate for glycosyltransferase reactions in metabolism. This compound is a substrate for enzymes called mannosyltransferases . GDP-mannose is a nucleoside diphosphate sugar that is important in the production of fucosylated oligosaccharides. In particular, GDP-mannose is converted to GDP-fucose, which is the fucose donor in the construction of all mammalian fucosylated glycans. GDP-mannose is transformed to GDP-fucose via three enzymatic reactions carried out by two proteins, GDP-mannose 4,6-dehydratase (GMD) and a second enzyme, GDP-keto-6-deoxymannose 3,5-epimerase, 4-reductase. GDP-mannose 4,6-dehydratase (EC 4.2.1.47) catalyzes the chemical reaction: GDP-mannose <--> GDP-4-dehydro-6-deoxy-D-mannose + H2O. The epimerase converts the GDP-4-dehydro-6-deoxy-D-mannose to GDP-fucose (PMID: 12651883). GDP-mannose is also synthesized from mannose 1-phosphate via the enzyme ATP-mannose-1-phosphate-guanyltransferase and GTP. Acquisition and generation of the data is financially supported in part by CREST/JST.
2,4,5-Trichlorophenoxyacetic acid
CONFIDENCE standard compound; INTERNAL_ID 325; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5072; ORIGINAL_PRECURSOR_SCAN_NO 5067 CONFIDENCE standard compound; INTERNAL_ID 325; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5010; ORIGINAL_PRECURSOR_SCAN_NO 5009 CONFIDENCE standard compound; INTERNAL_ID 325; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4998; ORIGINAL_PRECURSOR_SCAN_NO 4994 CONFIDENCE standard compound; INTERNAL_ID 325; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4994; ORIGINAL_PRECURSOR_SCAN_NO 4991 CONFIDENCE standard compound; INTERNAL_ID 325; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4980; ORIGINAL_PRECURSOR_SCAN_NO 4977 CONFIDENCE standard compound; INTERNAL_ID 325; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4981; ORIGINAL_PRECURSOR_SCAN_NO 4979 D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals KEIO_ID T113
Bromadiolone
D006401 - Hematologic Agents > D000925 - Anticoagulants > D015110 - 4-Hydroxycoumarins D010575 - Pesticides > D012378 - Rodenticides D016573 - Agrochemicals CONFIDENCE standard compound; EAWAG_UCHEM_ID 3656
Dyphylline
Dyphylline is only found in individuals that have used or taken this drug. It is a theophylline derivative with broncho- and vasodilator properties. It is used in the treatment of asthma, cardiac dyspnea, and bronchitis. [PubChem]The bronchodilatory action of dyphylline, as with other xanthines, is thought to be mediated through competitive inhibition of phosphodiesterase with a resulting increase in cyclic AMP producing relaxation of bronchial smooth muscle as well as antagonism of adenosine receptors. R - Respiratory system > R03 - Drugs for obstructive airway diseases > R03D - Other systemic drugs for obstructive airway diseases > R03DA - Xanthines D019141 - Respiratory System Agents > D018927 - Anti-Asthmatic Agents > D001993 - Bronchodilator Agents C78273 - Agent Affecting Respiratory System > C29712 - Anti-asthmatic Agent > C319 - Bronchodilator D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents D004791 - Enzyme Inhibitors > D010726 - Phosphodiesterase Inhibitors D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents C471 - Enzyme Inhibitor > C744 - Phosphodiesterase Inhibitor KEIO_ID D183; [MS2] KO008931 KEIO_ID D183 Diphylline (Diprophylline) is a potent A1/A2 adenosine receptor antagonist and cyclic nucleotide phosphodiesterase inhibitor. Diphylline, a xanthine derivative, is a bronchodilator and vasodilator agent and has the potential for chronic bronchitis and emphysema[1][2]. Diphylline (Diprophylline) is a potent A1/A2 adenosine receptor antagonist and cyclic nucleotide phosphodiesterase inhibitor. Diphylline, a xanthine derivative, is a bronchodilator and vasodilator agent and has the potential for chronic bronchitis and emphysema[1][2].
Phenolphthalein
A - Alimentary tract and metabolism > A06 - Drugs for constipation > A06A - Drugs for constipation > A06AB - Contact laxatives D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D010635 - Phenolphthaleins
Thioguanine
Thioguanine is only found in individuals that have used or taken this drug. It is an antineoplastic compound which also has antimetabolite action. The drug is used in the therapy of acute leukemia. [PubChem]Thioguanine competes with hypoxanthine and guanine for the enzyme hypoxanthine-guanine phosphoribosyltransferase (HGPRTase) and is itself converted to 6-thioguanilyic acid (TGMP), which reaches high intracellular concentrations at therapeutic doses. TGMP interferes with the synthesis of guanine nucleotides by its inhibition of purine biosynthesis by pseudofeedback inhibition of glutamine-5-phosphoribosylpyrophosphate amidotransferase, the first enzyme unique to the de novo pathway of purine ribonucleotide synthesis. TGMP also inhibits the conversion of inosinic acid (IMP) to xanthylic acid (XMP) by competition for the enzyme IMP dehydrogenase. Thioguanine nucleotides are incorporated into both the DNA and the RNA by phosphodiester linkages, and some studies have shown that incorporation of such false bases contributes to the cytotoxicity of thioguanine. Its tumor inhibitory properties may be due to one or more of its effects on feedback inhibition of de novo purine synthesis; inhibition of purine nucleotide interconversions; or incorporation into the DNA and RNA. The overall result of its action is a sequential blockade of the utilization and synthesis of the purine nucleotides. CONFIDENCE standard compound; INTERNAL_ID 640; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 1594; ORIGINAL_PRECURSOR_SCAN_NO 1590 CONFIDENCE standard compound; INTERNAL_ID 640; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 1575; ORIGINAL_PRECURSOR_SCAN_NO 1574 CONFIDENCE standard compound; INTERNAL_ID 640; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 1573; ORIGINAL_PRECURSOR_SCAN_NO 1568 CONFIDENCE standard compound; INTERNAL_ID 640; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 1582; ORIGINAL_PRECURSOR_SCAN_NO 1581 CONFIDENCE standard compound; INTERNAL_ID 640; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 1583; ORIGINAL_PRECURSOR_SCAN_NO 1581 CONFIDENCE standard compound; INTERNAL_ID 640; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 1576; ORIGINAL_PRECURSOR_SCAN_NO 1575 CONFIDENCE standard compound; INTERNAL_ID 640; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 855; ORIGINAL_PRECURSOR_SCAN_NO 852 CONFIDENCE standard compound; INTERNAL_ID 640; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 853; ORIGINAL_PRECURSOR_SCAN_NO 850 CONFIDENCE standard compound; INTERNAL_ID 640; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 852; ORIGINAL_PRECURSOR_SCAN_NO 850 CONFIDENCE standard compound; INTERNAL_ID 640; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 872; ORIGINAL_PRECURSOR_SCAN_NO 869 CONFIDENCE standard compound; INTERNAL_ID 640; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 865; ORIGINAL_PRECURSOR_SCAN_NO 862 CONFIDENCE standard compound; INTERNAL_ID 640; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 863; ORIGINAL_PRECURSOR_SCAN_NO 861 L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01B - Antimetabolites > L01BB - Purine analogues C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C272 - Antimetabolite C471 - Enzyme Inhibitor > C2254 - Amidophosphoribosyltransferase Inhibitor D009676 - Noxae > D000963 - Antimetabolites D000970 - Antineoplastic Agents 6-Thioguanine (Thioguanine; 2-Amino-6-purinethiol) is an anti-leukemia and immunosuppressant agent, acts as an inhibitor of SARS and MERS coronavirus papain-like proteases (PLpros) and also potently inhibits USP2 activity, with IC50s of 25 μM and 40 μM for Plpros and recombinant human USP2, respectively.
Hydroxyzine
A histamine H1 receptor antagonist that is effective in the treatment of chronic urticaria, dermatitis, and histamine-mediated pruritus. Unlike its major metabolite cetirizine, it does cause drowsiness. It is also effective as an antiemetic, for relief of anxiety and tension, and as a sedative. [PubChem] CONFIDENCE standard compound; INTERNAL_ID 1306; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8146; ORIGINAL_PRECURSOR_SCAN_NO 8142 CONFIDENCE standard compound; INTERNAL_ID 1306; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8167; ORIGINAL_PRECURSOR_SCAN_NO 8166 CONFIDENCE standard compound; INTERNAL_ID 1306; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8152; ORIGINAL_PRECURSOR_SCAN_NO 8147 CONFIDENCE standard compound; INTERNAL_ID 1306; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8169; ORIGINAL_PRECURSOR_SCAN_NO 8167 CONFIDENCE standard compound; INTERNAL_ID 1306; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8128; ORIGINAL_PRECURSOR_SCAN_NO 8124 CONFIDENCE standard compound; INTERNAL_ID 1306; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8120; ORIGINAL_PRECURSOR_SCAN_NO 8118 N - Nervous system > N05 - Psycholeptics > N05B - Anxiolytics > N05BB - Diphenylmethane derivatives D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D006633 - Histamine Antagonists C308 - Immunotherapeutic Agent > C29578 - Histamine-1 Receptor Antagonist D003879 - Dermatologic Agents > D000982 - Antipruritics Hydroxyzine, a benzodiazepine antihistamine agent, acts as an orally active histamine?H1-receptor and serotonin antagonist. Hydroxyzine has anxiolytic effect and can be used for the research of generalised anxiety disorder[1].
Deisopropylatrazine
CONFIDENCE standard compound; INTERNAL_ID 140; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6172; ORIGINAL_PRECURSOR_SCAN_NO 6168 CONFIDENCE standard compound; INTERNAL_ID 140; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6175; ORIGINAL_PRECURSOR_SCAN_NO 6173 CONFIDENCE standard compound; INTERNAL_ID 140; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6181; ORIGINAL_PRECURSOR_SCAN_NO 6180 CONFIDENCE standard compound; INTERNAL_ID 140; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6202; ORIGINAL_PRECURSOR_SCAN_NO 6200 CONFIDENCE standard compound; INTERNAL_ID 140; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6192; ORIGINAL_PRECURSOR_SCAN_NO 6191 CONFIDENCE standard compound; EAWAG_UCHEM_ID 287 CONFIDENCE standard compound; INTERNAL_ID 2539 CONFIDENCE standard compound; INTERNAL_ID 3726 CONFIDENCE standard compound; INTERNAL_ID 4030 CONFIDENCE standard compound; INTERNAL_ID 8411 KEIO_ID A203
Diethylhexyl adipate
Diethylhexyl adipate (DEHA) is an indirect food additive arising from contact with polymers and adhesives. DEHA is a plasticizer. DEHA is an ester of 2-ethylhexanol and adipic acid. Its chemical formula is C22H42O4. Indirect food additive arising from contact with polymers and adhesives
P-Toluenesulfonamide
CONFIDENCE standard compound; INTERNAL_ID 926; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4179; ORIGINAL_PRECURSOR_SCAN_NO 4178 CONFIDENCE standard compound; INTERNAL_ID 926; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4160; ORIGINAL_PRECURSOR_SCAN_NO 4155 CONFIDENCE standard compound; INTERNAL_ID 926; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4177; ORIGINAL_PRECURSOR_SCAN_NO 4175 CONFIDENCE standard compound; INTERNAL_ID 926; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4145; ORIGINAL_PRECURSOR_SCAN_NO 4142 CONFIDENCE standard compound; INTERNAL_ID 926; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4171; ORIGINAL_PRECURSOR_SCAN_NO 4169 CONFIDENCE standard compound; INTERNAL_ID 926; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4164; ORIGINAL_PRECURSOR_SCAN_NO 4159 C274 - Antineoplastic Agent > C129839 - Apoptotic Pathway-targeting Antineoplastic Agent CONFIDENCE standard compound; EAWAG_UCHEM_ID 3618 CONFIDENCE standard compound; INTERNAL_ID 4185 CONFIDENCE standard compound; INTERNAL_ID 2869 CONFIDENCE standard compound; INTERNAL_ID 8805 COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
Caprate (10:0)
Capric acid, also known as decanoic acid is a C10 saturated fatty acid. It is a member of the series of fatty acids found in oils and animal fats. The names of caproic, caprylic, and capric acids are all derived from the word caper (Latin for goat). These fatty acids are light yellowish transparent oily liquids with a sweaty, unpleasant aroma that is reminiscent of goats. Capric acid is used in the manufacture of esters for artificial fruit flavors and perfumes. It is also used as an intermediate in chemical syntheses. Capric acid is used in organic synthesis and industrially in the manufacture of perfumes, lubricants, greases, rubber, dyes, plastics, food additives and pharmaceuticals. Capric acid occurs naturally in coconut oil (about 10\\\\\\%) and palm kernel oil (about 4\\\\\\%), otherwise it is uncommon in typical seed oils. It is found in the milk of various mammals and to a lesser extent in other animal fats. Capric acid, caproic acid (a C6:0 fatty acid) and caprylic acid (a C8:0 fatty acid) account for about 15\\\\\\% of the fatty acids in goat milk fat (PMID 16747831). Capric acid may be responsible for the mitochondrial proliferation associated with the ketogenic diet, which may occur via PPARgamma receptor agonism and the targeting of genes involved in mitochondrial biogenesis (PMIDL 24383952). Widespread in plant oils and as glycerides in seed oilsand is also present in apple, apricot, banana, morello cherry, citrus fruits, cheese, butter, white wine, Japanese whiskey, peated malt, wort and scallops. It is used as a defoamer, lubricant and citrus fruit coating. Salts (Na, K, Mg, Ca, Al) used as binders, emulsifiers and anticaking agents in food manuf. Decanoic acid is found in many foods, some of which are radish (variety), meatball, phyllo dough, and american shad. Decanoic acid. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=334-48-5 (retrieved 2024-06-29) (CAS RN: 334-48-5). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). Decanoic acid, a component of medium chain triclycerides, is a brain-penetrant and non-competitive inhibitor of AMPA receptor. Decanoic acid has antiseizure effects[1][2][3]. Decanoic acid, a component of medium chain triclycerides, is a brain-penetrant and non-competitive inhibitor of AMPA receptor. Decanoic acid has antiseizure effects[1][2][3]. Decanoic acid, a component of medium chain triclycerides, is a brain-penetrant and non-competitive inhibitor of AMPA receptor. Decanoic acid has antiseizure effects[1][2][3].
Cephalexin
Cephalexin is only found in individuals that have used or taken this drug. It is a semisynthetic cephalosporin antibiotic with antimicrobial activity similar to that of cephaloridine or cephalothin, but somewhat less potent. It is effective against both gram-positive and gram-negative organisms. [PubChem]Cephalexin, like the penicillins, is a beta-lactam antibiotic. By binding to specific penicillin-binding proteins (PBPs) located inside the bacterial cell wall, it inhibits the third and last stage of bacterial cell wall synthesis. Cell lysis is then mediated by bacterial cell wall autolytic enzymes such as autolysins; it is possible that cephalexin interferes with an autolysin inhibitor. J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01D - Other beta-lactam antibacterials > J01DB - First-generation cephalosporins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D002511 - Cephalosporins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D047090 - beta-Lactams D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007769 - Lactams C254 - Anti-Infective Agent > C258 - Antibiotic > C260 - Beta-Lactam Antibiotic CONFIDENCE standard compound; INTERNAL_ID 1046
Bisphenol AF
CONFIDENCE standard compound; INTERNAL_ID 380; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4798; ORIGINAL_PRECURSOR_SCAN_NO 4796 CONFIDENCE standard compound; INTERNAL_ID 380; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4887; ORIGINAL_PRECURSOR_SCAN_NO 4885 CONFIDENCE standard compound; INTERNAL_ID 380; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4799; ORIGINAL_PRECURSOR_SCAN_NO 4798 CONFIDENCE standard compound; INTERNAL_ID 380; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4824; ORIGINAL_PRECURSOR_SCAN_NO 4819 CONFIDENCE standard compound; INTERNAL_ID 380; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4817; ORIGINAL_PRECURSOR_SCAN_NO 4812 CONFIDENCE standard compound; INTERNAL_ID 380; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4468; ORIGINAL_PRECURSOR_SCAN_NO 4466 D052244 - Endocrine Disruptors
UDP-α-D-N-Acetylglucosamine disodium
Uridine diphosphate-N-acetylglucosamine (uridine 5-diphosphate-GlcNAc, or UDP-Glc-NAc) is an acetylated aminosugar nucleotide. UDP-GlcNAc is the donor substrate for modification of nucleocytoplasmic proteins at serine and threonine residues with N-acetylglucosamine (O-GlcNAc). Nutrient sensing in mammals is done through the hexosamine biosynthetic pathway (HSP), which produces uridine 5-diphospho-N-acetylglucosamine (UDP-Glc-NAc) as its end product. Mammals respond to nutrient excess by activating O-GlcNAcylation (addition of O-linked N-acetylglucosamine). O-GlcNAc addition (and removal) is key to histone remodeling, transcription, proliferation, apoptosis, and proteasomal degradation. This nutrient-responsive signaling pathway also modulates important cellular pathways, including the insulin signaling cascade in. Alterations in O-GlcNAc metabolism are associated with various human diseases including diabetes mellitus and neurodegeneration. (PMID: 16317114) Due to the chemical makeup of UDP-GlcNAc, it is well positioned to serve as a glucose sensor in that it is a high-energy compound that requires and/or responds to glucose, amino acid, fatty acid and nucleotide metabolism for synthesis. Elevated levels of O-GlcNAc have an effect on insulin-stimulated glucose uptake. (PMID: 12678487). Uridine 5-diphosphate-GlcNAc (UDP-Glc-NAc )respond to nutrient excess to activate O-GlcNAcylation (addition of O-linked N-acetylglucosamine) in the hexosamine signaling pathway (HSP). O-GlcNAc addition (and removal) is key to histone remodeling, transcription, proliferation, apoptosis, and proteasomal degradation. This nutrient-responsive signaling pathway also modulates important cellular pathways, including the insulin signaling cascade in. Alterations in O-GlcNAc metabolism are associated with various human diseases including diabetes mellitus and neurodegeneration. (PMID: 16317114) Acquisition and generation of the data is financially supported in part by CREST/JST.
Tris(2-chloroethyl) phosphate
CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 1032 CONFIDENCE standard compound; INTERNAL_ID 8252 CONFIDENCE standard compound; INTERNAL_ID 8790 CONFIDENCE standard compound; INTERNAL_ID 2463 D005411 - Flame Retardants
Benzatropine
Benzotropine is a centrally-acting, antimuscarinic agent used as an adjunct in the treatment of Parkinsons disease. It may also be used to treat extrapyramidal reactions, such as dystonia and Parkinsonism, caused by antipsychotics (e.g. phenothiazines). Symptoms of Parkinsons disease and extrapyramidal reactions arise from decreases in dopaminergic activity which creates an imbalance between dopaminergic and cholinergic activity. Anticholinergic therapy is thought to aid in restoring this balance leading to relief of symptoms. In addition to its anticholinergic effects, benztropine also inhibits the reuptake of dopamine at nerve terminals via the dopamine transporter. Benzotropine also produces antagonistic effects at the histamine H1 receptor. N - Nervous system > N04 - Anti-parkinson drugs > N04A - Anticholinergic agents > N04AC - Ethers of tropine or tropine derivatives D018377 - Neurotransmitter Agents > D014179 - Neurotransmitter Uptake Inhibitors > D018765 - Dopamine Uptake Inhibitors D002491 - Central Nervous System Agents > D018726 - Anti-Dyskinesia Agents > D000978 - Antiparkinson Agents C78272 - Agent Affecting Nervous System > C66880 - Anticholinergic Agent > C29704 - Antimuscarinic Agent D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D010276 - Parasympatholytics D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D018680 - Cholinergic Antagonists D018377 - Neurotransmitter Agents > D015259 - Dopamine Agents D049990 - Membrane Transport Modulators
Dodecanoic acid
Dodecanoic acid, also known as dodecanoate or lauric acid, belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Dodecanoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Dodecanoic acid is the main fatty acid in coconut oil and in palm kernel oil, and is believed to have antimicrobial properties. It is a white, powdery solid with a faint odour of bay oil. Dodecanoic acid, although slightly irritating to mucous membranes, has a very low toxicity and so is used in many soaps and shampoos. Defoamer, lubricant. It is used in fruit coatings. Occurs as glyceride in coconut oil and palm kernel oil. Simple esters are flavour ingredients Lauric acid. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=143-07-7 (retrieved 2024-07-01) (CAS RN: 143-07-7). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). Lauric acid is a middle chain-free fatty acid with strong bactericidal properties. The EC50s for P. acnes, S.aureus, S. epidermidis, are 2, 6, 4 μg/mL, respectively. Lauric acid is a middle chain-free fatty acid with strong bactericidal properties. The EC50s for P. acnes, S.aureus, S. epidermidis, are 2, 6, 4 μg/mL, respectively.
Pentadecanoic acid
Pentadecanoic acid, also known as pentadecylic acid or C15:0, belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Pentadecanoic acid (its ester is called pentadecanoate) is a saturated fatty acid that has 15 carbons and is therefore a very hydrophobic molecule that is practically insoluble in water. Pentadecanoic acid is found in plants and ruminants. Many "odd" length long-chain fatty acids, such as pentadecanoic acid, are derived from the consumption of cattle fats (milk and meat). Pentadecanoic acid constitutes 1.05\\\\% of milk fat and 0.43\\\\% of ruminant meat fat. The content of pentadecanoic acid in the subcutaneous adipose tissue of humans appears to be a good biological marker of long-term milk fat intake in free-living individuals in populations with high consumption of dairy products. (PMID: 9701185; PMID: 11238766). A fatty acid of exogenous (primarily ruminant) origin. Many "odd" length long chain amino acids are derived from the consumption of dairy fats (milk and meat). Pentadecanoic acid constitutes 1.05\\\\% of milk fat and 0.43\\\\% of ruminant meat fat. The content of heptadecanoic acid in the subcutaneous adipose tissue of humans appears to be a good biological marker of long-term milk fat intake in free-living individuals in populations with high consumption of dairy products. (PMID 9701185; PMID 11238766). Pentadecanoic acid is found in many foods, some of which are common bean, coriander, pepper (c. annuum), and hamburger. CONFIDENCE standard compound; INTERNAL_ID 248 Pentadecylic acid is a saturated fatty acid with a 15-carbon backbone. Pentadecylic acid is a saturated fatty acid with a 15-carbon backbone.
2-Biphenylol
2-Biphenylol is found in lemon. It is an antifungal agent and preservative. 2-Biphenylol is used for post-harvest control of storage disease in apples, citrus fruit, stone fruit, tomatoes, cucumber and peppers through the use of impregnated wrapping materials or by direct application in a wax. 2-Biphenylol is used in food seasonings. Inhibitory to a wider range of moulds than Biphenyl
3,5,5-Trimethyl-2-cyclohexen-1-one
3,5,5-Trimethyl-2-cyclohexen-1-one is found in fruits. 3,5,5-Trimethyl-2-cyclohexen-1-one is a flavouring ingredient. 3,5,5-Trimethyl-2-cyclohexen-1-one is present in cranberries (Vaccinium microcarpa) and saffron (Crocus sativus 3,5,5-Trimethyl-2-cyclohexen-1-one is a flavouring ingredient. It is present in cranberries (Vaccinium microcarpa) and saffron (Crocus sativus), as well as in other herbs and spices. CONFIDENCE Reference Standard (Level 1); NaToxAq - Natural Toxins and Drinking Water Quality - From Source to Tap (https://natoxaq.ku.dk) CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 2336 CONFIDENCE standard compound; INTERNAL_ID 2507
Vigabatrin
Vigabatrin is only found in individuals that have used or taken this drug. It is an analogue of gamma-aminobutyric acid. It is an irreversible inhibitor of 4-aminobutyrate transaminase, the enzyme responsible for the catabolism of gamma-aminobutyric acid. (From Martindale The Extra Pharmacopoeia, 31st ed)It is believed that vigabatrin increases brain concentrations of gamma-aminobutyric acid (GABA), an inhibitory neurotransmitter in the CNS, by irreversibly inhibiting enzymes that catabolize GABA (gamma-aminobutyric acid transaminase GABA-T) or block the reuptake of GABA into glia and nerve endings. Vigabatrin may also work by suppressing repetitive neuronal firing through inhibition of voltage-sensitive sodium channels. N - Nervous system > N03 - Antiepileptics > N03A - Antiepileptics > N03AG - Fatty acid derivatives C78272 - Agent Affecting Nervous System > C264 - Anticonvulsant Agent D002491 - Central Nervous System Agents > D000927 - Anticonvulsants D018377 - Neurotransmitter Agents > D018682 - GABA Agents CONFIDENCE standard compound; EAWAG_UCHEM_ID 3626 D004791 - Enzyme Inhibitors Vigabatrin (γ-Vinyl-GABA), an inhibitory neurotransmitter GABA vinyl-derivative, is an orally active and irreversible GABA transaminase inhibitor. Vigabatrin is an antiepileptic agent, which acts by increasing GABA levels in the brain by inhibiting the catabolism of GABA by GABA transaminase[1][2][3].
Fenfluramine
A - Alimentary tract and metabolism > A08 - Antiobesity preparations, excl. diet products > A08A - Antiobesity preparations, excl. diet products > A08AA - Centrally acting antiobesity products D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D017367 - Selective Serotonin Reuptake Inhibitors D018377 - Neurotransmitter Agents > D014179 - Neurotransmitter Uptake Inhibitors N - Nervous system > N03 - Antiepileptics > N03A - Antiepileptics C78272 - Agent Affecting Nervous System > C29728 - Anorexiant D049990 - Membrane Transport Modulators KEIO_ID F016; [MS2] KO009107 KEIO_ID F016
Tetrahydrocorticosterone
Tetrahydrocorticosterone belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone. Thus, tetrahydrocorticosterone is considered to be a steroid lipid molecule. Tetrahydrocorticosterone is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Tetrahydrocorticosterone is one of the major urinary metabolites from corticosterone. Premenopausal patients with early breast cancer excrete subnormal amounts of tetrahydrocorticosterone as compared with the normal subjects of corresponding ages (PMID: 1133844). D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones
2,6-Dimethoxyphenol
2,6-Dimethoxyphenol, also known as syringol, belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. 2,6-Dimethoxyphenol is a bacon, balsamic, and medicine tasting compound. Isolated from maople syrup. Flavouring ingredient.
Palmitoylethanolamide
N-Palmitoylethanolamide (PEA) is present in the tissues of most mammals. It was initially described as an agonist of the type 2 cannabinoid receptor (CB2), although it is now universally recognized that PEA is in fact incapable of binding to cannabinoid receptors, or at least not to the known receptors. In addition to its anti-inflammatory activity, PEA also produces analgesia, neuroprotection, and possesses anti-epileptic properties. It also reduces gastrointestinal motility and cancer cell proliferation, as well as protecting the vascular endothelium in the ischemic heart. The physiological stimuli that regulate PEA levels in mammalian tissues are largely unknown, however, multiple studies indicate that this lipid accumulates during cellular stress, particularly following tissue injury. For example, PEA increases post-mortem in the pig brain. Similar elevations in PEA levels have been observed in the ischemic brain and PEA is also up-regulated in response to ultraviolet-B irradiation in mouse epidermal cells. Adipose tissue is highly implicated in the systemic secretion of IL-6 and leptin, and human mature adipocytes are able to secrete large quantity of PEA. Human adipose tissue can be subjected to modulation of its inflammatory state by lipopolysaccharide (LPS). LPS strongly inhibits adipose cell leptin release, with PEA acting as a potentiator of this inhibitory effect. These actions are not linked to a reduction in leptin gene transcription. Thus, PEA does not have an anti-inflammatory role in the secretion of IL-6 via NFkappaB at the adipocyte level, but instead seems to act at the heart of the LPS-stimulated pathway, which, independently of NFkappaB, inhibits the secretion of leptin. (PMID: 16884908). D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D063385 - Cannabinoid Receptor Modulators D018377 - Neurotransmitter Agents > D063385 - Cannabinoid Receptor Modulators > D063386 - Cannabinoid Receptor Agonists Isolated from soybean lecithin, egg yolk and peanut meal. Palmidrol is found in eggs, pulses, and nuts. C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D000890 - Anti-Infective Agents > D000998 - Antiviral Agents D000893 - Anti-Inflammatory Agents D018501 - Antirheumatic Agents Same as: D08328 Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Palmitoylethanolamide (Palmidrol) is an active endogenous compound which can used for preventing virus infection of the respiratory tract.
Bisphenol S
CONFIDENCE standard compound; INTERNAL_ID 551; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7059; ORIGINAL_PRECURSOR_SCAN_NO 7056 CONFIDENCE standard compound; INTERNAL_ID 551; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3374; ORIGINAL_PRECURSOR_SCAN_NO 3371 CONFIDENCE standard compound; INTERNAL_ID 551; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3401; ORIGINAL_PRECURSOR_SCAN_NO 3398 CONFIDENCE standard compound; INTERNAL_ID 551; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3420; ORIGINAL_PRECURSOR_SCAN_NO 3416 CONFIDENCE standard compound; INTERNAL_ID 551; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7124; ORIGINAL_PRECURSOR_SCAN_NO 7120 CONFIDENCE standard compound; INTERNAL_ID 551; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3421; ORIGINAL_PRECURSOR_SCAN_NO 3419 CONFIDENCE standard compound; INTERNAL_ID 551; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7099; ORIGINAL_PRECURSOR_SCAN_NO 7095 CONFIDENCE standard compound; INTERNAL_ID 551; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3383; ORIGINAL_PRECURSOR_SCAN_NO 3380 CONFIDENCE standard compound; INTERNAL_ID 551; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7143; ORIGINAL_PRECURSOR_SCAN_NO 7141 CONFIDENCE standard compound; INTERNAL_ID 551; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7085; ORIGINAL_PRECURSOR_SCAN_NO 7082 CONFIDENCE standard compound; INTERNAL_ID 551; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7120; ORIGINAL_PRECURSOR_SCAN_NO 7116 CONFIDENCE standard compound; INTERNAL_ID 551; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3402; ORIGINAL_PRECURSOR_SCAN_NO 3400 CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 1086 CONFIDENCE standard compound; INTERNAL_ID 4240 CONFIDENCE standard compound; INTERNAL_ID 8644 CONFIDENCE standard compound; INTERNAL_ID 2370
2,2-Bis[4-(2,3-epoxypropoxy)phenyl]propane
Potential food contaminant arising from its use in epoxy resin coatings for cans, concrete vats and tanks, etc. CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 5810 D009676 - Noxae > D002273 - Carcinogens
Imazethapyr
Imazethapyr is a widely used imidazolinone herbicide worldwide, and its potential adverse effects on non-target plants have raised concerns. Understanding the mechanisms of imazethapyr phytotoxicity is crucial for its agro-ecological risk assessment.
Rhein
Rhein appears as yellow needles (from methanol) or yellow-brown powder. (NTP, 1992) Rhein is a dihydroxyanthraquinone. Rhein is an anthraquinone metabolite of rheinanthrone and senna glycoside is present in many medicinal plants including Rheum palmatum, Cassia tora, Polygonum multiflorum, and Aloe barbadensis. It is known to have hepatoprotective, nephroprotective, anti-cancer, anti-inflammatory, and several other protective effects. Rhein is a natural product found in Cassia renigera, Rheum compactum, and other organisms with data available. Present in Rheum palmatum (Chinese rhubarb). Rhein is found in dock, green vegetables, and garden rhubarb. Rhein is found in dock. Rhein is present in Rheum palmatum (Chinese rhubarb D004791 - Enzyme Inhibitors KEIO_ID R037
(±)-Methamidophos
(±)-Methamidophos is an agricultural systemic insecticide and acaricide. It is a metabolite of acephate
Ciliatine
Ciliatine is an organophosphorus compound isolated from human and animal tissues. [HMDB] Acquisition and generation of the data is financially supported in part by CREST/JST. Ciliatine is an organophosphorus compound isolated from human and animal tissues. KEIO_ID A056 (2-Aminoethyl)phosphonic acid is an endogenous metabolite.
1,3-Diaminopropane
1,3-Diaminopropane, also known as DAP or trimethylenediamine, belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing a primary aliphatic amine group. 1,3-Diaminopropane is a stable, flammable, and highly hygroscopic fluid. It is a polyamine that is normally quite toxic if swallowed, inhaled, or absorbed through the skin. It is a catabolic byproduct of spermidine. It is also a precursor in the enzymatic synthesis of beta-alanine. 1,3-Diaminopropane is involved in the arginine/proline metabolic pathways and the beta-alanine metabolic pathway. 1,3-Diaminopropane has been detected, but not quantified in, several different foods, such as cassava, shiitakes, oyster mushrooms, muscadine grapes, and cinnamons. This could make 1,3-diaminopropane a potential biomarker for the consumption of these foods. 1,3-Propanediamine. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=109-76-2 (retrieved 2024-07-09) (CAS RN: 109-76-2). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).
Diacetyl
Diacetyl, also known as 2,3-butadione or dimethylglyoxal, belongs to the class of organic compounds known as alpha-diketones. These are organic compounds containing two ketone groups on two adjacent carbon atoms. Thus, diacetyl is considered to be an oxygenated hydrocarbon lipid molecule. Diacetyl is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Diacetyl exists in all living species, ranging from bacteria to humans. Diacetyl is a strong, sweet, and butter tasting compound. Outside of the human body, diacetyl is found, on average, in the highest concentration in kohlrabis. diacetyl has also been detected, but not quantified in several different foods, such as nances, tartary buckwheats, tamarinds, pineapples, and celeriacs. This could make diacetyl a potential biomarker for the consumption of these foods. Diacetyl is a potentially toxic compound. Diacetyl has been found to be associated with several diseases such as crohns disease, ulcerative colitis, and nonalcoholic fatty liver disease; also diacetyl has been linked to the inborn metabolic disorders including celiac disease. Constituent of butter; formed during fermentation. A common constituent of plant oils, production of breakdown of carbohydrates. Flavouring additive used in food industryand is also present in apple, orange, plum, okra, walnut, Bourbon vanilla, clary sage, soybean, coffee, honey, rose wine, port wine, cocoa and scallop
2,4,5-Trichlorphenol
CONFIDENCE standard compound; INTERNAL_ID 1107; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5177; ORIGINAL_PRECURSOR_SCAN_NO 5173 CONFIDENCE standard compound; INTERNAL_ID 1107; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5144; ORIGINAL_PRECURSOR_SCAN_NO 5143 CONFIDENCE standard compound; INTERNAL_ID 1107; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5144; ORIGINAL_PRECURSOR_SCAN_NO 5142 CONFIDENCE standard compound; INTERNAL_ID 1107; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5132; ORIGINAL_PRECURSOR_SCAN_NO 5129 CONFIDENCE standard compound; INTERNAL_ID 1107; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5120; ORIGINAL_PRECURSOR_SCAN_NO 5119 CONFIDENCE standard compound; INTERNAL_ID 1107; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5105; ORIGINAL_PRECURSOR_SCAN_NO 5103 CONFIDENCE standard compound; INTERNAL_ID 677; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5185; ORIGINAL_PRECURSOR_SCAN_NO 5183 CONFIDENCE standard compound; INTERNAL_ID 677; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5186; ORIGINAL_PRECURSOR_SCAN_NO 5184 CONFIDENCE standard compound; INTERNAL_ID 677; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5196; ORIGINAL_PRECURSOR_SCAN_NO 5194 CONFIDENCE standard compound; INTERNAL_ID 677; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5145; ORIGINAL_PRECURSOR_SCAN_NO 5143 CONFIDENCE standard compound; INTERNAL_ID 677; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5158; ORIGINAL_PRECURSOR_SCAN_NO 5157 CONFIDENCE standard compound; INTERNAL_ID 677; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5190; ORIGINAL_PRECURSOR_SCAN_NO 5188 CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 8166
N-VINYL-2-PYRROLIDONE
COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D001697 - Biomedical and Dental Materials > D001672 - Biocompatible Materials Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
Spermidine
Spermidine, also known as SPD, belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen. Abnormal bleeding, such as bleeding spontaneously or profusely from a very minor injury can also occur. Spermidine exists in all living species, ranging from bacteria to humans. Within humans, spermidine participates in a number of enzymatic reactions. In particular, 5-methylthioadenosine and spermidine can be biosynthesized from S-adenosylmethioninamine and putrescine by the enzyme spermidine synthase. In addition, S-adenosylmethioninamine and spermidine can be converted into 5-methylthioadenosine and spermine through the action of the enzyme spermine synthase. In humans, spermidine is involved in spermidine and spermine biosynthesis. Outside of the human body, spermidine is found, on average, in the highest concentration within cow milk and oats. Spermidine has also been detected, but not quantified in several different foods, such as common chokecherries, watercress, agars, strawberry guava, and bog bilberries. This could make spermidine a potential biomarker for the consumption of these foods. Spermidine is consideres as an uremic toxine. Increased levels of uremic toxins can stimulate the production of reactive oxygen species. Chronic exposure to uremic toxins can lead to a number of conditions including renal damage, chronic kidney disease and cardiovascular disease. As a uremic toxin, this compound can cause uremic syndrome. Uremic toxins such as spermidine are actively transported into the kidneys via organic ion transporters (especially OAT3). Constituent of meat products. Isol from the edible shaggy ink cap mushroom (Coprinus comatus) and from commercial/household prepared sauerkraut COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials IPB_RECORD: 269; CONFIDENCE confident structure CONFIDENCE standard compound; INTERNAL_ID 220 KEIO_ID S003 Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Spermidine maintains cell membrane stability, increases antioxidant enzymes activities, improving photosystem II (PSII), and relevant gene expression. Spermidine significantly decreases the H2O2 and O2.- contents[1]. Spermidine maintains cell membrane stability, increases antioxidant enzymes activities, improving photosystem II (PSII), and relevant gene expression. Spermidine significantly decreases the H2O2 and O2.- contents[1].
Epsilon-caprolactam
Caprolactam, also known as aminocaproic lactam or hexahydro-2h-azepin-2-one, is a member of the class of compounds known as caprolactams. Caprolactams are cyclic amides of caproic acid. Caproic acid is the carboxylic acid derived from hexane with the general formula C5H11COOH. Caprolactam is soluble (in water) and a very weakly acidic compound (based on its pKa). Caprolactam is an amine, bitter, and spicy tasting compound found in sunflower, which makes caprolactam a potential biomarker for the consumption of this food product. Caprolactam (CPL) is an organic compound with the formula (CH2)5C(O)NH. This colourless solid is a lactam (a cyclic amide) of caproic acid. Global demand for this compound is approximately 5 million tons per year, and the vast majority is used to make Nylon 6 filament, fiber, and plastics . Epsilon-caprolactam, also known as Caprolactam or Aminocaproic lactam, is classified as a member of the Caprolactams. Caprolactams are cyclic amides of caproic acid. Caproic acid is the carboxylic acid derived from hexane with the general formula C5H11COOH. Epsilon-caprolactam is considered to be soluble (in water) and relatively neutral. Epsilon-caprolactam is an amine, bitter, and spicy tasting compound found in Sunflowers D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007769 - Lactams
Ectoine
Ectoine belongs to the class of organic compounds known as alpha-amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Ectoine has been identified in urine (PMID: 22409530). CONFIDENCE standard compound; ML_ID 37 C26170 - Protective Agent KEIO_ID E011 Ectoine is a natural cell protectant, an amino acid derivate produced by bacteria living under extremely harsh environmental conditions. Ectoine serves as an osmoregulatory compatible solute, increasing the hydration of the skin surface and stabilizing lipid layers, which is useful in skincare. Ectoine demonstrates a good safety profile for the treatment of allergic rhinitis[1][2].
Hexachlorophene
A chlorinated bisphenol antiseptic with a bacteriostatic action against Gram-positive organisms, but much less effective against Gram-negative organisms. It is mainly used in soaps and creams and is an ingredient of various preparations used for skin disorders. (From Martindale, The Extra Pharmacopoeia, 30th ed, p797) CONFIDENCE standard compound; INTERNAL_ID 1307; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5466; ORIGINAL_PRECURSOR_SCAN_NO 5464 CONFIDENCE standard compound; INTERNAL_ID 1307; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5477; ORIGINAL_PRECURSOR_SCAN_NO 5475 CONFIDENCE standard compound; INTERNAL_ID 1307; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5465; ORIGINAL_PRECURSOR_SCAN_NO 5464 CONFIDENCE standard compound; INTERNAL_ID 1307; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5448; ORIGINAL_PRECURSOR_SCAN_NO 5447 CONFIDENCE standard compound; INTERNAL_ID 1307; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5472; ORIGINAL_PRECURSOR_SCAN_NO 5470 CONFIDENCE standard compound; INTERNAL_ID 1307; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5445; ORIGINAL_PRECURSOR_SCAN_NO 5443 D - Dermatologicals > D08 - Antiseptics and disinfectants > D08A - Antiseptics and disinfectants > D08AE - Phenol and derivatives C254 - Anti-Infective Agent > C28394 - Topical Anti-Infective Agent CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 8355 D000890 - Anti-Infective Agents
Clopyralid
CONFIDENCE standard compound; INTERNAL_ID 167; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2378; ORIGINAL_PRECURSOR_SCAN_NO 2375 CONFIDENCE standard compound; INTERNAL_ID 167; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2383; ORIGINAL_PRECURSOR_SCAN_NO 2379 CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 8451 INTERNAL_ID 8451; CONFIDENCE Reference Standard (Level 1)
Vantin
The 1-[(isopropoxycarbonyl)oxy]ethyl (proxetil) ester prodrug of cefpodoxime. After swallowing, hydrolysis of the ester group occurs in the intestinal epithelium, to release active cefpodoxime in the bloodstream. It is used to treat acute otitis media, pharyngitis, and sinusitis. D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D002511 - Cephalosporins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D047090 - beta-Lactams D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007769 - Lactams C254 - Anti-Infective Agent > C258 - Antibiotic > C260 - Beta-Lactam Antibiotic
N-methyl-L-glutamic Acid
N-methyl-L-glutamic Acid, also known as N-Methylglutamate or (2S)-2-(methylamino)Pentanedioic acid, is classified as a glutamic acid or a Glutamic acid derivative. Glutamic acids are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. N-methyl-L-glutamic Acid is considered to be soluble (in water) and acidic KEIO_ID M067
Phosphoserine
The phosphoric acid ester of serine. As a constituent (residue) of proteins, its side chain can undergo O-linked glycosylation. This might be important in explaining some of the devastating consequences of diabetes. It is one of three amino acid residues that are commonly phosphorylated by kinases during cell signalling in eukaryotes. Phosphorylated serine residues are often referred to as phosphoserine. Serine proteases are a common type of protease. Serine, organic compound, one of the 20 amino acids commonly found in animal proteins. Only the L-stereoisomer appears in mammalian protein. It is not essential to the human diet, since it can be synthesized in the body from other metabolites, including glycine. Serine was first obtained from silk protein, a particularly rich source, in 1865. Its name is derived from the Latin for silk, sericum. Serines structure was established in 1902. [HMDB] Phosphoserine is the phosphoric acid ester of the amino acid serine. It is found in essentially all living organisms ranging from microbes to plants to mammals. Phosphoserine is a component of many proteins as the result of posttranslational modifications to the native protein’s serine residue(s). The phosphorylation of the hydroxyl functional group in serine to produce phosphoserine is catalyzed by various types of kinases. Serine is one of three amino acid residues that are commonly phosphorylated by kinases during cell signalling in eukaryotes. Free phosphoserine is found in many biofluids and likely arises from the proteolysis of proteins containing phosphoserine residues (PMID: 7693088). Acquisition and generation of the data is financially supported in part by CREST/JST. KEIO_ID P060 DL-O-Phosphoserine, a normal metabolite in human biofluid, is an ester of serine and phosphoric acid.
11Z-Eicosenoic acid（20:1）
11Z-Eicosenoic acid, also known as gondoic acid, is a member of the class of compounds known as long-chain fatty acids. Long-chain fatty acids are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. 11Z-Eicosenoic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). More specifically, 11Z-Eicosenoic acid is a monounsaturated omega-9 fatty acid found in a variety of nuts and plant oils. It is not produced by humans and comes from the diet. It has been found in the red blood cell membrane with increased concentrations in children with regressive autism (PMID: 16581239 ). (11Z)-icos-11-enoic acid is an icosenoic acid having a cis- double bond at position 11. It has a role as a plant metabolite and a human metabolite. It is a conjugate acid of a gondoate. cis-11-Eicosenoic acid is a natural product found in Delphinium fissum, Calophyllum inophyllum, and other organisms with data available. Gondoic Acid is a monounsaturated long-chain fatty acid with a 20-carbon backbone and the sole double bond originating from the 9th position from the methyl end, with the bond in the cis- configuration. See also: Cod Liver Oil (part of). Constituent of rape oil and fish oils as glycerideand is also in other plant oils, e.g. false flax (Camelina sativa), and swede (Brassica napobrassica) cis-11-Eicosenoic acid. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=5561-99-9 (retrieved 2024-07-15) (CAS RN: 5561-99-9). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). Gondoic acid (cis-11-Eicosenoic acid), a monounsaturated long-chain fatty acid, is contained in a variety of plant oils and nuts[1]. Gondoic acid (cis-11-Eicosenoic acid), a monounsaturated long-chain fatty acid, is contained in a variety of plant oils and nuts[1].
Methyl beta-D-glucopyranoside
Methyl beta-D-glucopyranoside is found in cereals and cereal products. Methyl beta-D-glucopyranoside is present in Medicago sativa (alfalfa Methyl β-D-Galactopyranoside is an endogenous metabolite.
Fosfomycin
Fosfomycin is only found in individuals that have used or taken this drug. It is an antibiotic produced by Streptomyces fradiae. [PubChem]Fosfomycin is a phosphoenolpyruvate analogue produced by Streptomyces that irreversibly inhibits enolpyruvate transferase (MurA), which prevents the formation of N-acetylmuramic acid, an essential element of the peptidoglycan cell wall. S - Sensory organs > S02 - Otologicals > S02A - Antiinfectives > S02AA - Antiinfectives J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use C254 - Anti-Infective Agent > C255 - Urinary Anti-Infective Agent D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents
Betaine aldehyde
Betaine aldehyde, also known as BTL, belongs to the class of organic compounds known as tetraalkylammonium salts. These are organonitrogen compounds containing a quaternary ammonium substituted with four alkyl chains. Betaine aldehyde is an extremely weak basic (essentially neutral) compound (based on its pKa). In humans, betaine aldehyde is involved in betaine metabolism. Outside of the human body, betaine aldehyde has been detected, but not quantified in, several different foods, such as sourdoughs, summer savouries, loganberries, burbots, and celery stalks. This could make betaine aldehyde a potential biomarker for the consumption of these foods. Betaine aldehyde is an intermediate in the metabolism of glycine, serine, and threonine. The human aldehyde dehydrogenase (EC 1.2.1.3) facilitates the conversion of betaine aldehyde into glycine betaine. Betaine aldehyde is a substrate for choline dehydrogenase (PMID: 12467448, 7646513). Betaine aldehyde is an intermediate in the metabolism of glycine, serine and threonine. The human aldehyde dehydrogenase (EC 1.2.1.3) facilitates the conversion of betaine aldehyde to glycine betaine. Betaine aldehyde is a substrate for Choline dehydrogenase (mitochondrial). (PMID: 12467448, 7646513) [HMDB]. Betaine aldehyde is found in many foods, some of which are celery leaves, pummelo, star anise, and grape. COVID info from COVID-19 Disease Map KEIO_ID B044 Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
Leupeptin
A tripeptide composed of N-acetylleucyl, leucyl and argininal residues joined in sequenceby peptide linkages. It is an inhibitor of the calpains, a family of calcium-activated proteases which promote cell death. D004791 - Enzyme Inhibitors > D011480 - Protease Inhibitors > D015853 - Cysteine Proteinase Inhibitors D004791 - Enzyme Inhibitors > D011480 - Protease Inhibitors > D007976 - Leupeptins Acquisition and generation of the data is financially supported in part by CREST/JST. KEIO_ID L006; [MS2] KO009038 KEIO_ID L006
Dimethylamine
Dimethylamine (DMA) is an organic secondary amine. It is a colorless, liquefied and flammable gas with an ammonia and fish-like odor. Dimethylamine is abundantly present in human urine. Main sources of urinary DMA have been reported to include trimethylamine N-oxide, a common food component, and asymmetric dimethylarginine (ADMA), an endogenous inhibitor of nitric oxide (NO) synthesis. ADMA is excreted in the urine in part unmetabolized and in part after hydrolysis to DMA by dimethylarginine dimethylaminohydrolase (DDAH). Statistically significant increases in urinary DMA have been found in individuals after the consumption of fish and seafoods. The highest values were obtained for individuals that consumed coley, squid and whiting with cod, haddock, sardine, skate and swordfish (PMID: 18282650). It has also been identified as a uremic toxin according to the European Uremic Toxin Working Group (PMID: 22626821). As a pure chemical substance Dimethylamine is used as dehairing agent in tanning, in dyes, in rubber accelerators, in soaps and cleaning compounds and as an agricultural fungicide. In the body, DMA also undergoes nitrosation under weak acid conditions to give dimethlynitrosamine. Study has shown that DMA is a metabolite of Arthrobacter and Micrococcus (PMID: 11422368 ; PMID: 7191). Aminating agent in the manuf. of ion-exchange resins for food processing KEIO_ID D103
gibberellin A20
A C19-gibberellin that is a pentacyclic diterpenoid responsible for promoting growth and development. Initially identified in Gibberella fujikuroi, it differs from gibberellin A1 in lacking an OH group at C-2 (gibbane numbering).
Gibberellin A81
Gibberellin A81 (GA81) belongs to the class of organic compounds known as C19-gibberellin 6-carboxylic acids. These are C19-gibberellins with a carboxyl group at the 6-position. Gibberellin A81 is found in citrus. Gibberellin A81 is a constituent of garden pea (Pisum sativum) and oranges (Citrus sinensis). Constituent of garden pea (Pisum sativum) and oranges (Citrus sinensis). Gibberellin A81 is found in many foods, some of which are citrus, sweet orange, pulses, and garden tomato (variety).
Rhamnose
Rhamnose (Rham) is a naturally occurring deoxy sugar. It can be classified as either a methyl-pentose or a 6-deoxy-hexose. Rhamnose occurs in nature in its L-form as L-rhamnose (6-deoxy-L-mannose). This is unusual, since most of the naturally occurring sugars are in D-form. Rhamnose is commonly bound to other sugars in nature. It is a common glycone component of glycosides from many plants. Rhamnose is also a component of the outer cell membrane of certain bacteria. L-rhamnose is metabolized to L-Lactaldehyde, which is a branching point in the metabolic pathway of L-fucose and L-rhamnose utilization. It exists in two anomeric forms, alpha-L-rhamnose and beta-L-rhamnose. Rhamnose has been found in Klebsiella, Pseudomonas (https://link.springer.com/article/10.1007/BF00369505) (https://onlinelibrary.wiley.com/doi/abs/10.1002/ejlt.200300816). Acquisition and generation of the data is financially supported in part by CREST/JST. Rhamnose (L-Rhamnose) is a monosaccharide found in plants and bacteria. Rhamnose-conjugated immunogens is used in immunotherapies[1]. Rhamnose crosses the epithelia via the transcellular pathway and acts as a marker of intestinal absorption[2]. Rhamnose (L-Rhamnose) is a monosaccharide found in plants and bacteria. Rhamnose-conjugated immunogens is used in immunotherapies[1]. Rhamnose crosses the epithelia via the transcellular pathway and acts as a marker of intestinal absorption[2].
Galactinol
Acquisition and generation of the data is financially supported in part by CREST/JST.
1-Pyrroline-5-carboxylic acid
1-Pyrroline-5-carboxylic acid (CAS: 2906-39-0) is an enamine or an imino acid that forms upon the spontaneous dehydration of L-glutamate gamma-semialdehyde in aqueous solutions. The stereoisomer (S)-1-pyrroline-5-carboxylate is an intermediate in glutamate metabolism, arginine degradation, and proline biosynthesis and degradation. It can also be converted into or be formed from three amino acids: L-glutamate, L-ornithine, and L-proline. In particular, it is synthesized via the oxidation of proline by pyrroline-5-carboxylate reductase 1 (PYCR1) (EC 1.5.1.2) or by proline dehydrogenase (PRODH) (EC 1.5.99.8). It is hydrolyzed into L-glutamate by delta-1-pyrroline-5-carboxylate dehydrogenase (ALDH4A1) (EC 1.5.1.12). It is also one of the few metabolites that can act as a precursor to other metabolites of both the urea cycle and the tricarboxylic acid (TCA) cycle. Under certain conditions, pyrroline-5-carboxylate can act as a neurotoxin and a metabotoxin. A neurotoxin causes damage to nerve cells and nerve tissues. A metabotoxin is an endogenously produced metabolite that causes adverse health effects at chronically high levels. Chronically high levels of pyrroline-5-carboxylate are associated with at least five inborn errors of metabolism, including hyperprolinemia type I, hyperprolinemia type II, iminoglycinuria, prolinemia type II, and pyruvate carboxylase deficiency. Hyperprolinemia type II results in high levels of pyrroline-5-carboxylate. People with hyperprolinemia type II have signs and symptoms that vary in severity, but they are more likely than type I to have seizures or intellectual disability. Pyrroline-5-carboxylate is highly reactive and excess quantities have been shown to cause cell death and apoptosis (PMID: 15548746). (s)-1-pyrroline-5-carboxylate, also known as delta-1-pyrroline-5-carboxylate, (+-)-isomer, belongs to alpha amino acids and derivatives class of compounds. Those are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof (s)-1-pyrroline-5-carboxylate is soluble (in water) and a moderately acidic compound (based on its pKa). (s)-1-pyrroline-5-carboxylate can be found in a number of food items such as beech nut, mango, oyster mushroom, and other bread, which makes (s)-1-pyrroline-5-carboxylate a potential biomarker for the consumption of these food products (s)-1-pyrroline-5-carboxylate may be a unique E.coli metabolite.
Baccatin III
C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C273 - Antimitotic Agent relative retention time with respect to 9-anthracene Carboxylic Acid is 1.041 relative retention time with respect to 9-anthracene Carboxylic Acid is 1.042 relative retention time with respect to 9-anthracene Carboxylic Acid is 1.019 relative retention time with respect to 9-anthracene Carboxylic Acid is 1.027 Baccatin III is a natural product isolated from Pacific yew tree and related species. Baccatin III reduces tumor progression by inhibiting the accumulation and suppressive function of MDSCs[1]. Baccatin III is a natural product isolated from Pacific yew tree and related species. Baccatin III reduces tumor progression by inhibiting the accumulation and suppressive function of MDSCs[1].
Galloyl glucose
Galloyl glucose, also known as 1-galloyl-beta-D-glucose or beta-glucogallin, is a member of the class of compounds known as tannins. Tannins are naturally occurring polyphenols which be categorized into four main classes: hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol). Galloyl glucose is soluble (in water) and a very weakly acidic compound (based on its pKa). Galloyl glucose can be found in a number of food items such as pomegranate, strawberry, redcurrant, and rubus (blackberry, raspberry), which makes galloyl glucose a potential biomarker for the consumption of these food products. Galloyl glucose is formed by a gallate 1-beta-glucosyltransferase (UDP-glucose: gallate glucosyltransferase), an enzyme performing the esterification of two substrates, UDP-glucose and gallate to yield two products, UDP and glucogallin. This enzyme can be found in oak leaf preparations .
Benzoin
(±)-Benzoin is a flavouring ingredient.Benzoin is an organic compound with the formula PhCH(OH)C(O)Ph. It is a hydroxy ketone attached to two phenyl groups. It appears as off-white crystals, with a light camphor-like odor. Benzoin is synthesized from benzaldehyde in the benzoin condensation. It is chiral and it exists as a pair of enantiomers: (R)-benzoin and (S)-benzoin. (Wikipedia C254 - Anti-Infective Agent > C28394 - Topical Anti-Infective Agent Flavouring ingredient Benzoin is a kind of alsamic resin isolated from the styracaceae family. Benzoin can be used as a colour additive used for marking plants[1].
Quinone
Quinone is also called 1,4-benzoquinone or cyclohexadienedione. Quinones are oxidized derivatives of aromatic compounds and are often readily made from reactive aromatic compounds with electron-donating substituents such as phenols and catechols, which increase the nucleophilicity of the ring and contributes to the large redox potential needed to break aromaticity. Derivatives of quinones are common constituents of biologically relevant molecules. Some serve as electron acceptors in electron transport chains such as those in photosynthesis (plastoquinone, phylloquinone), and aerobic respiration (ubiquinone). Quinone is a common constituent of biologically relevant molecules (e.g. Vitamin K1 is phylloquinone). A natural example of quinones as oxidizing agents is the spray of bombardier beetles. Hydroquinone is reacted with hydrogen peroxide to produce a fiery blast of steam, a strong deterent in the animal world. 1,4-Benzoquinone, commonly known as para-quinone or quinone, is a chemical compound with the formula C6H4O2. 1,4-Benzoquinone is found in barley, olive, and anise. D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents
Toyomycin
C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C259 - Antineoplastic Antibiotic C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C2842 - DNA Binding Agent D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D049408 - Luminescent Agents D000970 - Antineoplastic Agents > D000903 - Antibiotics, Antineoplastic > D002865 - Chromomycins D004791 - Enzyme Inhibitors > D019384 - Nucleic Acid Synthesis Inhibitors D004396 - Coloring Agents > D005456 - Fluorescent Dyes Same as: D02062
Cobamamide
A member of the class of cobalamins that is vitamin B12 in which the cyano group is replaced by a 5-deoxyadenos-5-yl moiety. It is one of the two metabolically active form of vitamin B12. B - Blood and blood forming organs > B03 - Antianemic preparations > B03B - Vitamin b12 and folic acid > B03BA - Vitamin b12 (cyanocobalamin and analogues) Adenosylcobalamin (Coenzyme B12;Cobamamide;AdoCbl) is an active form of Vitamin B12 which is a cofactor for methylmalonyl CoA mutase[1] Adenosylcobalamin (Coenzyme B12;Cobamamide;AdoCbl) is an active form of Vitamin B12 which is a cofactor for methylmalonyl CoA mutase[1]
Xanthoxylin
obtained from Zanthoxylum piperitum (Japanese pepper tree) and Sapium sebiferum (Chinese tallowtree). Xanthoxylin is found in many foods, some of which are herbs and spices, german camomile, fats and oils, and pomegranate. Xanthoxylin is found in fats and oils. Xanthoxylin is obtained from Zanthoxylum piperitum (Japanese pepper tree) and Sapium sebiferum (Chinese tallowtree Xanthoxylin (Xanthoxyline) is isolated from Zanthoxylum simulans. Xanthoxylin (Xanthoxyline) has antifungal and antispasmodic activities[1][2]. Xanthoxylin (Xanthoxyline) is isolated from Zanthoxylum simulans. Xanthoxylin (Xanthoxyline) has antifungal and antispasmodic activities[1][2].
CERCOSPORIN
An organic heterohexacyclic compound that is perylo[1,12-def][1,3]dioxepine-6,11-dione substituted by hydroxy groups at positions 5 and 12, by methoxy groups at positions 7 and 10, and by 2-hydroxypropyl groups at positions 8 and 9 (the R,R-stereoisomer). It is a phytotoxin which was first isolated from the pathogenic soybean fungus, Cercospora kikuchii and later found in multiple members of the genus Cercospora. CONFIDENCE isolated standard
N-hexanoyl-L-Homoserine lactone
N-Hexanoyl-L-homoserine lactone (HHSL) is a type of signaling molecule known as an autoinducer, which plays a significant role in bacterial communication and behavior, particularly in processes governed by quorum sensing (QS). Here are some of its key biological functions: Quorum Sensing Signaling: HHSL is involved in quorum sensing, a mechanism by which bacteria communicate with each other to coordinate their behavior based on population density. When the concentration of HHSL reaches a certain threshold, it triggers specific responses in the bacterial population. Regulation of Gene Expression: In many bacteria, HHSL binds to specific transcriptional regulators, leading to the activation or repression of target genes. This regulation can control a variety of biological processes, including bioluminescence, biofilm formation, virulence factor production, and sporulation. Biofilm Formation: HHSL can influence the formation and maintenance of biofilms, which are complex communities of bacteria encased in a self-produced matrix. Biofilms are often associated with increased resistance to antibiotics and host immune responses. Virulence and Pathogenicity: In pathogenic bacteria, HHSL can regulate the expression of virulence factors, contributing to the bacteria’s ability to cause disease. By modulating these factors, HHSL can affect the bacteria’s interaction with the host and its ability to evade the immune system. Symbiotic Interactions: HHSL is not only important in pathogenic bacteria but also in beneficial interactions, such as those found in nitrogen-fixing bacteria or in symbiotic relationships with plants and animals. Understanding the role of HHSL and other autoinducers in bacterial communication and behavior is crucial for developing new strategies to control bacterial infections and manage biofilm-related issues.
FA 15:0
A branched-chain saturated fatty acid comprising tetradecanoic acid carrying a 12-methyl substituent. CONFIDENCE standard compound; INTERNAL_ID 246 CONFIDENCE standard compound; INTERNAL_ID 247 13-Methyltetradecanoic acid (13-MTD), a saturated branched-chain fatty acid with potent anticancer effects. 13-Methyltetradecanoic acid induces apoptosis in many types of human cancer cells[1][2]. 13-Methyltetradecanoic acid (13-MTD), a saturated branched-chain fatty acid with potent anticancer effects. 13-Methyltetradecanoic acid induces apoptosis in many types of human cancer cells[1][2].
Dihydroresveratrol
A polyphenol metabolite detected in biological fluids [PhenolExplorer] Dihydroresveratrol, a potent phytoestrogen, is a hormone receptor modulator. Dihydroresveratrol exhibits proliferative effects in androgen-independent prostate and breast cancer cells at picomolar and nanomolar concentrations[1]. Dihydroresveratrol, a potent phytoestrogen, is a hormone receptor modulator. Dihydroresveratrol exhibits proliferative effects in androgen-independent prostate and breast cancer cells at picomolar and nanomolar concentrations[1].
2,6-Di-tert-butyl-4-methylphenol
2,6-Di-tert-butyl-4-methylphenol, also known as butylated hydroxytoluene or BHT, belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. BHT is a mild, camphor, and musty tasting compound. It has been detected, but not quantified, in soft-necked garlic. This could make BHT a potential biomarker for the consumption of this food. BHT is a synthetic phenolic antioxidant (SPA). SPAs are a family of chemicals used widely in foods, polymers, and cosmetics as radical trapping agents to slow down degradation due to oxidation. Given their widespread use, human exposure is unavoidable and there is public concern regarding environmental contamination by these chemicals. BHT was detected in human urine (PMID:31265952). Antioxidant, used in cosmetics, foods and pharmaceuticals D020011 - Protective Agents > D000975 - Antioxidants C26170 - Protective Agent > C275 - Antioxidant Same as: D02413 Butylated hydroxytoluene is an antioxidant widely used in foods and in food-related products[1]. Butylated hydroxytoluene is a Ferroptosis inhibitor[2].
Capsorubin
Capsorubin is found in herbs and spices. Capsorubin is a constituent of paprika (Capsicum annuum). Potential nutriceutical.Capsorubin is one of the main colouring constituant of paprika oleoresin (paprika extract). (Wikipedia). D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids Constituent of paprika (Capsicum annuum). Potential nutriceutical
Rhodoviolascin
A carotenoid ether that is (3E,3E)-1,1-dihydroxy-3,3,4,4-tetradehydro-1,1,2,2-tetrahydro-psi,psi-carotene in which both hydroxyl hydrogens are replaced by methyl groups. D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids
Lanosterol
Lanosterol, also known as lanosterin, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Thus, lanosterol is considered to be a sterol lipid molecule. Lanosterol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Lanosterol is biochemically synthesized starting from acetyl-CoA by the HMG-CoA reductase pathway. The critical step is the enzymatic conversion of the acyclic terpene squalene to the polycylic lanosterol via 2,3-squalene oxide. Constituent of wool fat used e.g. as chewing-gum softenerand is) also from yeast COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
Norathyriol
A polyphenol metabolite detected in biological fluids [PhenolExplorer]
Acetoin
Acetoin, also known as dimethylketol or 2,3-butanolone, belongs to the class of organic compounds known as acyloins. These are organic compounds containing an alpha hydroxy ketone. Acyloins are formally derived from reductive coupling of carboxylic acyl groups. Thus, acetoin is considered to be an oxygenated hydrocarbon lipid molecule. Acetoin is used as an external energy store by a number of fermentive bacteria. Acetoin, along with diacetyl, is one of the compounds giving butter its characteristic flavor. Acetoin is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Acetoin is used as a food flavoring (in baked goods) and a fragrance. Acetoin is a sweet, buttery, and creamy tasting compound. Outside of the human body, Acetoin has been detected, but not quantified in several different foods, such as cocoa and cocoa products, evergreen blackberries, orange bell peppers, tortilla chips, and pomes. This could make acetoin a potential biomarker for the consumption of these foods. Constituent of beer, wine, fresh or cooked apple, fresh or cooked leak, corn, honey, cocoa, butter, cheeses, roasted coffee and other foodstuffs. Acetoin, with regard to humans, has been found to be associated with several diseases such as eosinophilic esophagitis and ulcerative colitis; acetoin has also been linked to the inborn metabolic disorder celiac disease. Acetoin is a colorless or pale yellow to green yellow liquid with a pleasant, buttery odor. It can be found in apples, butter, yogurt, asparagus, black currants, blackberry, wheat, broccoli, brussels sprouts, cantaloupe. Constituent of beer, wine, fresh or cooked apple, fresh or cooked leak, corn, honey, cocoa, butter, cheeses, roasted coffee and other foodstuffs. Flavouring ingredient. [DFC]
3-Hydroxy-2-oxoindole
3-Hydroxy-2-oxoindole is an oxidized indole derivative. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. 3-hydroxy-2-oxoindole is a naturally occurring indole metabolite found in human urine (PMID: 11722560). It is a reduced form of the more abundant naturally occurring indole metabolite known as isatin (which is derived from the gut microbial metabolism of tryptophan). 3-hydroxy-2-oxoindole is generated via the activity of the enzyme known as isatin reductase, which is found in the liver and kidney (PMID: 11722560). It exhibits modest monoamine oxidase A and B inhibitory activity. D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D002800 - Cholinesterase Inhibitors D004791 - Enzyme Inhibitors > D008996 - Monoamine Oxidase Inhibitors
Benzoyl-CoA
Benzoyl-CoA is an intermediate in phenylalanine (as well as benzoate and salicylate) metabolism. In bacteria and gut microflora, benzoyl-CoA is a compound that is formed as a central intermediate in the degradation of a large number of aromatic growth substrates. Benzoyl CoA can be synthesized from hippuric acid and vice versa. [HMDB]. Benzoyl-CoA is found in many foods, some of which are malabar plum, barley, vanilla, and banana. Benzoyl-CoA is an intermediate in phenylalanine (as well as benzoate and salicylate) metabolism. In bacteria and gut microflora, benzoyl-CoA is a compound that is formed as a central intermediate in the degradation of a large number of aromatic growth substrates. Benzoyl CoA can be synthesized from hippuric acid and vice versa. Benzoyl-CoA is a microbial metabolite that can be found in Streptomyces (PMID: 12511484).
N-Dodecane
N-Dodecane is found in black walnut. Dodecane is a liquid alkane hydrocarbon with the chemical formula CH3(CH2)10CH3. It is an oily liquid of the paraffin series and has 355 isomers. (Wikipedia). Dodecane is a volatile organic compound found in feces of patients with Clostridium difficile infection, and considered as a potential fecal biomarker of Clostridium difficile infection (PMID: 30986230). Dodecane is a liquid alkane hydrocarbon with the chemical formula CH3(CH2)10CH3. It is an oily liquid of the paraffin series and has 355 isomers. N-Dodecane is found in papaya, black walnut, and garden tomato (variety). D009676 - Noxae > D002273 - Carcinogens
Palmitaldehyde
Palmitaldehyde, also known as 1-hexadecanal, is a member of the class of compounds known as fatty aldehydes. Fatty aldehydes are long chain aldehydes with a chain of at least 12 carbon atoms. Thus, palmitaldehyde is considered to be a fatty aldehyde lipid molecule. Palmitaldehyde is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Palmitaldehyde can be found in a number of food items such as rose hip, lambsquarters, pak choy, and swede, which makes palmitaldehyde a potential biomarker for the consumption of these food products. Palmitaldehyde exists in all eukaryotes, ranging from yeast to humans. In humans, palmitaldehyde is involved in few metabolic pathways, which include globoid cell leukodystrophy, metachromatic leukodystrophy (MLD), and sphingolipid metabolism. Palmitaldehyde is also involved in few metabolic disorders, which include fabry disease, gaucher disease, and krabbe disease. Palmitaldehyde is an intermediate in the metabolism of Glycosphingolipid. It is a substrate for Sphingosine-1-phosphate lyase 1. Hexadecanal (Palmitaldehyde) is a free fatty aldehyde present in animals[1]. Hexadecanal (Palmitaldehyde) is a free fatty aldehyde present in animals[1].
Propanal
Propanal, also known as N-propionaldehyde or C2H5CHO, belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group. Propanal exists in all living species, ranging from bacteria to humans. Propanal is an alcohol, cocoa, and earthy tasting compound. Outside of the human body, Propanal is found, on average, in the highest concentration within wild celeries and carrots. Propanal has also been detected, but not quantified in several different foods, such as purple lavers, black salsifies, strawberry guava, grapefruit/pummelo hybrids, and alaska wild rhubarbs. It is an aldehyde that consists of ethane bearing a formyl substituent. Isolated from various plant sources, e.g. hops, banana, sweet or sour cherry, blackcurrants, melon, pineapple, bread, chesses, coffee, cooked rice and strawberry or apple aroma. Flavouring agent
Propyl alcohol
Propyl alcohol, also known as 1-propanol, n-propanol, or simply propanol, belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds in which a hydroxy group is bonded to a primary carbon, with the general structure RCOH (R=alkyl, aryl). Propyl alcohol is a colourless, volatile liquid that is fully miscible with water. It has a sweet odour and an alcoholic, fermented, fusel taste. Propyl alcohol exists in all living species, ranging from bacteria to plants to humans. Propanol can be produced through fermentation of sugars by bacteria and yeast and small amounts are produced by gut microflora. Propanol has been identified as a fecal biomarker of Clostridium difficile infection (PMID: 30986230). When ingested, 1-propanol is metabolized by alcohol dehydrogenase to propionic acid leading to metabolic acidosis and an elevated anion gap (PMID: 18375643). It can be found in small amounts in alcoholic beverages such as wine. Industrially, the major use of 1-propanol is as a solvent as well as an intermediate in forming other industrially important compounds. It is used as a carrier and extraction solvent for natural products, such as flavourings, vegetable oils, resins, waxes, and gums, and as a solvent for synthetic polymers, such as polyvinyl butyral, cellulose esters, lacquers, and PVC adhesives. Other solvent applications include the use of 1-propanol in the polymerization and spinning of acrylonitrile, in flexographic printing inks, and in the dyeing of wool. 1-Propanol is used for both its solvent and antiseptic properties in drugs and cosmetics, such as lotions, soaps, and nail polishes (IPCS INCHEM, EHC 102). Both 1-propanol and 2-propanol are often used in hand disinfectants as they have excellent bactericidal activity. 1-Propanol is used less in industry than 2-propanol as it is more expensive and it is a toxicant that has a similar taste to ethanol, so 2-propanol is used as its unpleasant smell discourages abuse. Propyl alcohol, also known as propanol or ethylcarbinol, is a member of the class of compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl). Thus, propyl alcohol is considered to be a fatty alcohol lipid molecule. Propyl alcohol is soluble (in water) and an extremely weak acidic compound (based on its pKa). Propyl alcohol can be found in a number of food items such as cashew nut, chinese mustard, greenthread tea, and chayote, which makes propyl alcohol a potential biomarker for the consumption of these food products. Propyl alcohol can be found primarily in blood, feces, and saliva, as well as in human fibroblasts tissue. Propyl alcohol exists in all eukaryotes, ranging from yeast to humans. In humans, propyl alcohol is involved in the sulfate/sulfite metabolism. Propyl alcohol is also involved in sulfite oxidase deficiency, which is a metabolic disorder. 1-Propanol, n-propanol, or propan-1-ol : CH3CH2CH2OH, the most common meaning 2-Propanol, Isopropyl alcohol, isopropanol, or propan-2-ol : (CH3)2CHOH . D - Dermatologicals > D08 - Antiseptics and disinfectants > D08A - Antiseptics and disinfectants C - Cardiovascular system > C10 - Lipid modifying agents > C10A - Lipid modifying agents, plain
1-Phenyl-1,2-propanedione
1-Phenyl-1,2-propanedione is found in coffee and coffee products. 1-Phenyl-1,2-propanedione is present in coffee aroma. 1-Phenyl-1,2-propanedione is a flavouring ingredient. Present in coffee aroma. Flavouring ingredient. 1-Phenyl-1,2-propanedione is found in coffee and coffee products. 1-Phenylpropane-1,2-dione, isolated from young Ephedra sinica Stapf (Ephedraceae), is biosynthetic precursors of the ephedrine alkaloids[1][2]. 1-Phenylpropane-1,2-dione, isolated from young Ephedra sinica Stapf (Ephedraceae), is biosynthetic precursors of the ephedrine alkaloids[1][2].
Sulfate
The sulfate ion is a polyatomic anion with the empirical formula SO42- and a molecular mass of 96.06 daltons; it consists of one central sulfur atom surrounded by four equivalent oxygen atoms in a tetrahedral arrangement. The sulfate ion carries a negative two charge and is the conjugate base of the hydrogen sulfate ion, HSO4-, which is the conjugate base of H2SO4, sulfuric acid. In inorganic chemistry, a sulfate (IUPAC-recommended spelling; also sulphate in British English) is a salt of sulfuric acid. Sulfate aerosols can act as cloud condensation nuclei and this leads to greater numbers of smaller droplets of water. Lots of smaller droplets can diffuse light more efficiently than just a few larger droplets. It is used in food processing as a pH control agent and a flavour modifier
Cyclohexanone
Cyclohexanone is a food flavourant. Present in various plant spp. e.g. Cistus ladaniferus (labdanum). Cyclohexanone is a colorless oily liquid with an odor resembling acetone and peppermint. Cyclohexanone is occasionally found as a volatile component of human urine. Biological fluids such as blood and urine have been shown to contain a large number of components, some of them volatiles (low boiling point) apparently present in all individuals, while others such are much more variable. In some cases differences up to an order of magnitude are observed. Although some of these changes may have dietary origins, others seem to be characteristic of the individual. Cyclohexanone is obtained through oxidation of cyclohexane or dehydrogenation of phenol. Approx. 95\\% of its manuf. is used for the production of nylon. Information on toxicity to human beings is fragmentary. Acute exposure is characterized by irritation of the eyes, nose, and throat. In two persons, drowsiness and renal impairment were found; Like cyclohexanol, cyclohexanone is not carcinogenic and is only moderately toxic, with a TLV of 25 ppm for the vapor. It is an irritant.; The great majority of cyclohexanone is consumed in the production of precursors to Nylon 66 and Nylon 6. About half of the worlds supply is converted to adipic acid, one of two precursors for nylon 66. For this application, the KA oil (see above) is oxidized with nitric acid. The other half of the cyclohexanone supply is converted to the oxime. In the presence of sulfuric acid catalyst, the oxime rearranges to caprolactam, a precursor to nylon 6:; however, there were embryotoxic effects and influence on reproduction Cyclohexanone is well absorbed through the skin, respiratory tract, and alimentary tract. The main metabolic pathway leads to cyclohexanol, which is excreted in urine coupled with glucuronic acid. A high correlation was found between the concentration of cyclohexanone in the working environment and its concentration in urine. Cyclohexanone is formed from the hydrocarbons cyclohexane and 1-, 2-, and 3-hexanol. A patients case report documents the development of anosmia (an olfactory disorder) and rhinitis caused by occupational exposure to organic solvents, including cyclohexanone (PMID: 10476412, 16925936, 16477465); however, these workers were also exposed to other compounds. Hepatic disorders were found in a group of workers exposed for over five years. In animals, cyclohexanone is characterized by relatively low acute toxicity (DL50 by intragastric administration is approx. 2 g/kg body wt.). Effects on the central nervous system (CNS) were found (narcosis), as well as irritation of the eyes and skin. Following multiple administration, effects were found in the CNS, liver, and kidneys as well as irritation of the conjunctiva. Mutagenic and genotoxic effects were found, but no teratogenic effects were detected Cyclohexanone is a colorless oily liquid with an odor resembling acetone and peppermint. Cyclohexanone is occasionally found as a volatile component of human urine. Biological fluids such as blood and urine have been shown to contain a large number of components, some of them volatiles (low boiling point) apparently present in all individuals, while others such are much more variable. In some cases differences up to an order of magnitude are observed. Although some of these changes may have dietary origins, others seem to be characteristic of the individual. Cyclohexanone is obtained through oxidation of cyclohexane or dehydrogenation of phenol. Approx. 95\\% of its manufacturing is used for the production of nylon. Information on toxicity to human beings is fragmentary. Acute exposure is characterized by irritation of the eyes, nose, and throat. In two persons, drowsiness and renal impairment were found; however, these workers were also exposed to other compounds. Hepatic disorders were found in a group of workers exposed for over five years. In animals, cyclohexanone is characterized by relatively low acute toxicity (DL50 by intragastric administration is approximately 2 g/kg body wt.). Effects on the central nervous system (CNS) were found (narcosis), as well as irritation of the eyes and skin. Following multiple administration, effects were found in the CNS, liver, and kidneys as well as irritation of the conjunctiva. Mutagenic and genotoxic effects were found, but no teratogenic effects were detected; however, there were embryotoxic effects and influence on reproduction Cyclohexanone is well absorbed through the skin, respiratory tract, and alimentary tract. The main metabolic pathway leads to cyclohexanol, which is excreted in urine coupled with glucuronic acid. A high correlation was found between the concentration of cyclohexanone in the working environment and its concentration in urine. Cyclohexanone is formed from the hydrocarbons cyclohexane and 1-, 2-, and 3-hexanol. A patients case report documents the development of anosmia (an olfactory disorder) and rhinitis caused by occupational exposure to organic solvents, including cyclohexanone (PMID:10476412, 16925936, 16477465).
Pepstatin
D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000981 - Antiprotozoal Agents D004791 - Enzyme Inhibitors > D011480 - Protease Inhibitors > D010436 - Pepstatins C471 - Enzyme Inhibitor > C783 - Protease Inhibitor Pepstatin (Pepstatin A) is a specific, orally active aspartic protease inhibitor produced by actinomycetes, with IC50s of 4.5 nM, 6.2 nM, 150 nM, 290 nM, 520 nM and 260 nM for hemoglobin-pepsin, hemoglobin-proctase, casein-pepsin, casein-proctase, casein-acid protease and hemoglobin-acid protease, respectively. Pepstatin also inhibits HIV protease[1][2]. Pepstatin (Pepstatin A) is a specific, orally active aspartic protease inhibitor produced by actinomycetes, with IC50s of 4.5 nM, 6.2 nM, 150 nM, 290 nM, 520 nM and 260 nM for hemoglobin-pepsin, hemoglobin-proctase, casein-pepsin, casein-proctase, casein-acid protease and hemoglobin-acid protease, respectively. Pepstatin also inhibits HIV protease[1][2].
3-Oxoadipic acid
3-Oxoadipic acid is a regularly occurring Adipic dicarboxylic acid human metabolite found occasionally in biofluids of healthy individuals. (PMIDs 8340451, 1769109, 2338430) Increased amounts of 3-Oxoadipic acid are excreted after ingestion of Sebacic acid, supporting the hypothesis that dicarboxylic acids are degraded by ordinary beta-oxidation. (PMID 3220884) [HMDB] 3-Oxoadipic acid is a regularly occurring Adipic dicarboxylic acid human metabolite found occasionally in biofluids of healthy individuals. (PMIDs 8340451, 1769109, 2338430) Increased amounts of 3-Oxoadipic acid are excreted after ingestion of Sebacic acid, supporting the hypothesis that dicarboxylic acids are degraded by ordinary beta-oxidation. (PMID 3220884).
CYCLOHEXANOL
Cyclohexanol, also known as hexahydrophenol or hexalin, is a member of the class of compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring. Cyclohexanol is soluble (in water) and an extremely weak acidic compound (based on its pKa). Cyclohexanol is a camphor, menthol, and phenol tasting compound found in garden tomato (variety), okra, and sweet basil, which makes cyclohexanol a potential biomarker for the consumption of these food products. Cyclohexanol is a non-carcinogenic (not listed by IARC) potentially toxic compound. Cyclohexanol is the organic compound with the formula (CH2)5CHOH. The molecule is related to cyclohexane ring by replacement of one hydrogen atom by a hydroxyl group. This compound exists as a deliquescent colorless solid with a camphor-like odor, which, when very pure, melts near room temperature. Billions of kilograms are produced annually, mainly as a precursor to nylon .
Protoporphyrinogen IX
Protoporphyrinogen IX is an intermediate in heme biosynthesis. It is a porphyrinogen in which two pyrrole rings each have one methyl and one propionate side chain, and the other two pyrrole rings each have one methyl and one vinyl side chain. Fifteen isomers are possible but only one, type IX, occurs naturally. Protoporphyrinogen is produced by oxidative decarboxylation of coproporphyrinogen. Under certain conditions, protoporphyrinogen IX can act as a phototoxin, a neurotoxin, and a metabotoxin. A phototoxin leads to cell damage upon exposure to light. A neurotoxin causes damage to nerve cells and nerve tissues. A metabotoxin is an endogenously produced metabolite that causes adverse health effects at chronically high levels. Chronically high levels of porphyrins are associated with porphyrias such as porphyria variegate, acute intermittent porphyria, and hereditary coproporphyria (HCP). In particular, protoporphyrinogen IX is accumulated and excreted excessively in the feces in acute intermittent porphyria, protoporphyria, and variegate porphyria. There are several types of porphyrias (most are inherited). Hepatic porphyrias are characterized by acute neurological attacks (seizures, psychosis, extreme back and abdominal pain, and an acute polyneuropathy), while the erythropoietic forms present with skin problems (usually a light-sensitive blistering rash and increased hair growth). The neurotoxicity of porphyrins may be due to their selective interactions with tubulin, which disrupt microtubule formation and cause neural malformations (PMID: 3441503). Protoporphyrinogen IX is an intermediate in heme biosynthesis. It is a porphyrinogen in which 2 pyrrole rings each have one methyl and one propionate side chain and the other two pyrrole rings each have one methyl and one vinyl side chain. 15 isomers are possible but only one, type IX, occurs naturally. Protoporphyrinogen is produced by oxidative decarboxylation of coproporphyrinogen. [HMDB]. Protoporphyrinogen IX is found in many foods, some of which are elderberry, grapefruit, green vegetables, and pepper (c. annuum). COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
Lathosterol
Lathosterol is a a sterol (a combination steroid and alcohol) and a lipid found in the cell membranes of all body tissues, and transported in the blood plasma of all animals. It is used as an indicator of whole-body cholesterol synthesis (PMID 14511438). Plasma lathosterol levels are significantly elevated in patients with bile acid malabsorption (PMID: 8777839). Lathosterol oxidase (EC 1.14.21.6) is an enzyme that catalyzes the chemical reaction 5alpha-cholest-7-en-3beta-ol + NAD(P)H + H+ + O2 cholesta-5,7-dien-3beta-ol + NAD(P)+ + 2 H2O [HMDB] Lathosterol is a a sterol (a combination steroid and alcohol) and a lipid found in the cell membranes of all body tissues, and transported in the blood plasma of all animals. It is used as an indicator of whole-body cholesterol synthesis (PMID 14511438). Plasma lathosterol levels are significantly elevated in patients with bile acid malabsorption (PMID:8777839). Lathosterol oxidase (EC 1.14.21.6) is an enzyme that catalyzes the chemical reaction 5alpha-cholest-7-en-3beta-ol + NAD(P)H + H+ + O2 cholesta-5,7-dien-3beta-ol + NAD(P)+ + 2 H2O. Lathosterol is a cholesterol-like molecule. Serum Lathosterol concentration is an indicator of whole-body cholesterol synthesis. Lathosterol is a cholesterol-like molecule. Serum Lathosterol concentration is an indicator of whole-body cholesterol synthesis.
5,6,7,8-Tetrahydromethanopterin
This compound belongs to the family of Alkyl Glycosides. These are lipids containing a glycosyl moiety (one or several units) linked to the hydroxyl group of a fatty alcohol.
ETHYLENE GLYCOL
It is used as a food additive . A - Alimentary tract and metabolism > A06 - Drugs for constipation > A06A - Drugs for constipation > A06AD - Osmotically acting laxatives
o-Cresol
o-Cresol is a minor urinary metabolite of toluene, O-cresol is a cresol that is phenol substituted by a methyl group at position 2. It is a minor urinary metabolite of toluene. It has a role as a human xenobiotic metabolite. It is widely used chemical with neurotoxicological properties (PMID:15687000). o-Cresol is used commercially as a disinfectant. Exposure may occur by inhalation, by cutaneous adsorption or by oral ingestion. o-Cresol denature and precipitate cellular proteins and thus may rapidly cause poisoning. o-Cresol is metabolized by conjugation and oxidation. Ingestion of o-Cresol cause intense burning of mouth and throat, followed by marked abdominal pain and distress. The minimum lethal dose of cresol by mouth is about 2 g (PMID 15040915). o-Cresol is a microbial metabolite that can be found in Pseudomonas. Besides, o-Cresol is one of the chemical compounds found in castoreum. This compound is gathered from the beavers castor glands and found in the white cedar consumed by the beavers. Together with many other compounds, o-cresol is traditionally extracted from coal tar, the volatile materials obtained in the production of coke from coal. A similar source material is petroleum residues. These residue contains a few percent by weight of phenol and isomeric cresols. In addition to the materials derived from these natural sources, about two thirds of the Western worlds supply is produced by methylation of phenol using methanol. Flavouring ingredient. 2-Methylphenol is found in many foods, some of which are yellow bell pepper, pepper (c. annuum), arabica coffee, and asparagus.
Decyl alcohol
1-Decanol, or decyl alcohol, is a straight chain fatty alcohol with ten carbon atoms and the molecular formula CH3(CH2)9OH. It is a colorless viscous liquid that is insoluble in water. 1-Decanol has a strong odour. Decanol is used in the manufacture of plasticizers, lubricants, surfactants and solvents. Decanol causes a high irritability to skin and eyes, when splashed into the eyes it can cause permanent damage. Also inhalation and ingestion can be harmful, it can also function as a narcotic. It is also harmful to the environment. Isolated from plant sources, e.g. citrus oils, apple, coriander, babaco fruit (Carica pentagonia), wines, scallop and other foods
Biotin amide
The enzyme biotinidase (EC-Number 3.5.1.12 ) is involved in the recycling of the vitamin biotin, cleaving D-biotinylamides and esters, in a reaction including biotin amide and water. (PMID 1719240, 171927). Late-onset multiple carboxylase deficiency (MCD) with biotinidase deficiency is caused by mutation in the biotinidase gene. MCD is an autosomal recessive metabolic disorder characterized primarily by cutaneous and neurologic abnormalities. Symptoms result from the patients inability to reutilize biotin, a necessary nutrient. (OMIM 253260). The enzyme biotinidase (EC-Number 3.5.1.12 ) is involved in the recycling of the vitamin biotin, cleaving D-biotinylamides and esters, in a reaction including biotin amide and water. (PMID 1719240, 171927)
Coenzyme Q9
Coenzyme Q9 (CoQ9) is a normal constituent of human plasma. CoQ9 in human plasma may originate as a product of incomplete CoQ10 biosynthesis or from the diet. The estimated dietary CoQ9 intake is 0 to 1.3 umol/day, primarily from cereals and fats, but this is unreliable because many food items contain levels below the detection limit. Plasma CoQ9 increases after supplementation with CoQ10, and CoQ9 and CoQ10 are significantly correlated. (PMID: 17405953). D020011 - Protective Agents > D000975 - Antioxidants Coenzyme Q9 (Ubiquinone Q9), the major form of ubiquinone in rodents, is an amphipathic molecular component of the electron transport chain that functions as an endogenous antioxidant. Coenzyme Q9 attenuates the diabetes-induced decreases in antioxidant defense mechanisms. Coenzyme Q9 improves left ventricular performance and reduces myocardial infarct size and cardiomyocyte apoptosis[1][2]. Coenzyme Q9 (Ubiquinone Q9), the major form of ubiquinone in rodents, is an amphipathic molecular component of the electron transport chain that functions as an endogenous antioxidant. Coenzyme Q9 attenuates the diabetes-induced decreases in antioxidant defense mechanisms. Coenzyme Q9 improves left ventricular performance and reduces myocardial infarct size and cardiomyocyte apoptosis[1][2].
Eicosanoyl-CoA
Eicosanoyl-CoA is an intermediate metabolite in the synthesis of phosphatidic acid, a substrate of lysophosphatidic acid acyltransferase with high specificity as an acyl donor. Cells and membranes of mammalian cells synthesize their glycerophospholipids and triglycerides to maintain the cellular integrity and to provide energy for cellular functions. The phospholipids are synthesized de novo in cells through an evolutionary conserved process involving serial acylations of glycerol-3-phosphate. Several isoforms of the enzyme 1-acylglycerol-3-phosphate-O-acyltransferase (EC 2.3.1.51, AGPAT) acylate lysophosphatidic acid at the sn-2 position to produce phosphatidic acid. Bile acid-CoA:amino acid N-acyltransferase (EC 2.3.1.65, BACAT) catalyzes the conjugation of bile acids to glycine and taurine for excretion into bile and can utilize Eicosanoyl-CoA as an acyl donor as well; this may play important roles in protection against toxicity by accumulation of unconjugated bile acids and non-esterified very long-chain fatty acids. (PMID: 17535882, 12810727) [HMDB] Eicosanoyl-CoA is an intermediate metabolite in the synthesis of phosphatidic acid, a substrate of lysophosphatidic acid acyltransferase with high specificity as an acyl donor. Cells and membranes of mammalian cells synthesize their glycerophospholipids and triglycerides to maintain the cellular integrity and to provide energy for cellular functions. The phospholipids are synthesized de novo in cells through an evolutionary conserved process involving serial acylations of glycerol-3-phosphate. Several isoforms of the enzyme 1-acylglycerol-3-phosphate-O-acyltransferase (EC 2.3.1.51, AGPAT) acylate lysophosphatidic acid at the sn-2 position to produce phosphatidic acid. Bile acid-CoA:amino acid N-acyltransferase (EC 2.3.1.65, BACAT) catalyzes the conjugation of bile acids to glycine and taurine for excretion into bile and can utilize Eicosanoyl-CoA as an acyl donor as well; this may play important roles in protection against toxicity by accumulation of unconjugated bile acids and non-esterified very long-chain fatty acids. (PMID: 17535882, 12810727).
Dodecanol
Dodecanol, also known as dodecyl alcohol or lorol, is a member of the class of compounds known as fatty alcohols. Fatty alcohols are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, dodecanol is considered to be a fatty alcohol lipid molecule. Dodecanol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Dodecanol can be synthesized from dodecane. Dodecanol can also be synthesized into lauryl palmitoleate and dodecyl palmitate. Dodecanol can be found in a number of food items such as watermelon, quince, prickly pear, and brassicas, which makes dodecanol a potential biomarker for the consumption of these food products. Dodecanol can be found primarily in feces and saliva. Dodecanol exists in all eukaryotes, ranging from yeast to humans. Dodecanol (systematically named dodecan-1-ol) is an organic compound with the chemical formula CH3(CH2)10CH2OH (also written as C 12H 26O). It is tasteless, colourless solid with a floral smell. It is classified as a fatty alcohol . Dodecanol, also known by its IUPAC name 1-dodecanol or dodecan-1-ol, and by its trivial name dodecyl alcohol and lauryl alcohol, is a fatty alcohol. Dodecanol is a colourless, water insoluble solid with a melting point of 24 °C and boiling point of 259 °C. It has a floral odor. Dodecanol can be obtained from palm kernel or coconut oil fatty acids and methyl esters by reduction. 1-Dodecanol is an endogenous metabolite. 1-Dodecanol is an endogenous metabolite.
Dimethylpropiothetin
Dimethylsulfoniopropionate, also known as dimethylpropiothetin or S-dimethylsulfonium propionic acid, is a member of the class of compounds known as carboxylic acid salts. Carboxylic acid salts are ionic derivatives of carboxylic acid. Dimethylsulfoniopropionate is slightly soluble (in water) and a weakly acidic compound (based on its pKa). Dimethylsulfoniopropionate can be found in a number of food items such as sugar apple, american butterfish, coriander, and oxheart cabbage, which makes dimethylsulfoniopropionate a potential biomarker for the consumption of these food products. Dimethylsulfoniopropionate (DMSP), is an organosulfur compound with the formula (CH3)2S+CH2CH2COO−. This zwitterionic metabolite can be found in marine phytoplankton, seaweeds, and some species of terrestrial and aquatic vascular plants. It functions as an osmolyte as well as several other physiological and environmental roles have also been identified. DMSP was first identified in the marine red alga Polysiphonia fastigiata by Frederick Challenger and Margaret Simpson (later Dr. Whitaker) . D005765 - Gastrointestinal Agents > D000897 - Anti-Ulcer Agents
2-Deoxy-2,3-dehydro-N-acetylneuraminic acid
D004791 - Enzyme Inhibitors
Hydroxyacetone
Hydroxyacetone, also known as acetol or acetone alcohol, belongs to the class of organic compounds known as alpha-hydroxy ketones. These are organic compounds containing a carboxylic acid, and an amine group attached to the alpha carbon atom, relative to the C=O group. Hydroxyacetone exists in all living organisms, ranging from bacteria to humans. Hydroxyacetone is a sweet, caramel, and ethereal tasting compound. hydroxyacetone has been detected, but not quantified in several different foods, such as bog bilberries, cardoons, amaranths, black salsifies, and komatsuna. This could make hydroxyacetone a potential biomarker for the consumption of these foods. Hydroxyacetone is an intermediate in glycine, serine, and threonine metabolism. Present in beer, tobacco and honey Hydroxyacetone is an endogenous metabolite. Hydroxyacetone is an endogenous metabolite.
Calyculin A
D002317 - Cardiovascular Agents > D014662 - Vasoconstrictor Agents D009676 - Noxae > D011042 - Poisons > D008387 - Marine Toxins D009676 - Noxae > D002273 - Carcinogens D004791 - Enzyme Inhibitors
Zymosterol intermediate 2
Zymosterol, also known as 5alpha-cholesta-8,24-dien-3beta-ol or delta8,24-cholestadien-3beta-ol, belongs to cholesterols and derivatives class of compounds. Those are compounds containing a 3-hydroxylated cholestane core. Thus, zymosterol is considered to be a sterol lipid molecule. Zymosterol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Zymosterol can be synthesized from 5alpha-cholestane. Zymosterol is also a parent compound for other transformation products, including but not limited to, 4beta-methylzymosterol-4alpha-carboxylic acid, 3-dehydro-4-methylzymosterol, and zymosterol intermediate 1b. Zymosterol can be found in a number of food items such as squashberry, hard wheat, salmonberry, and loquat, which makes zymosterol a potential biomarker for the consumption of these food products. Zymosterol exists in all eukaryotes, ranging from yeast to humans. In humans, zymosterol is involved in several metabolic pathways, some of which include zoledronate action pathway, alendronate action pathway, pravastatin action pathway, and atorvastatin action pathway. Zymosterol is also involved in several metabolic disorders, some of which include cholesteryl ester storage disease, lysosomal acid lipase deficiency (wolman disease), smith-lemli-opitz syndrome (SLOS), and chondrodysplasia punctata II, X linked dominant (CDPX2). Zymosterol is an intermediate in cholesterol biosynthesis. Disregarding some intermediate compounds (e.g. 4-4-dimethylzymosterol) lanosterol can be considered a precursor of zymosterol in the cholesterol synthesis pathway. The conversion of zymosterol into cholesterol happens in the endoplasmic reticulum. Zymosterol accumulates quickly in the plasma membrane coming from the cytosol. The movement of zymosterol across the cytosol is more than twice as fast as the movement of cholesterol itself . Zymosterol is the precursor of cholesterol and is found in the plasma membrane. zymosterol circulates within the cells. The structural features of zymosterol provided optimal substrate acceptability. In human fibroblasts, zymosterol is converted to cholesterol solely in the rough ER. Little or no zymosterol or cholesterol accumulates in the rough ER in vivo. Newly synthesized zymosterol moves to the plasma membrane without a detectable lag and with a half-time of 9 min, about twice as fast as cholesterol. The pool of radiolabeled zymosterol in the plasma membrane turns over rapidly, faster than does intracellular cholesterol. Thus, plasma membrane zymosterol is not stagnant. [3H]Zymosterol pulsed into intact cells is initially found in the plasma membrane. (PMID: 1939176). COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
dihydrocorticosterone
Vanylglycol
Vanylglycol, also known as 3-Methoxy-4-hydroxyphenylethyleneglycol (MHPG), belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. It is synthesized from endogenous epinephrine and norepinephrine in vivo. It is found in brain, blood, CSF, and urine, where its concentrations are used to measure catecholamine turnover. Catecholamines play an important role in platelet activation and aggregation, epinephrine being the most potent one. Vanylglycol and pyrocatechol can be biosynthesized from 3,4-dihydroxyphenylglycol and guaiacol; which is catalyzed by the enzyme catechol O-methyltransferase. Vanylglycol is a O-methylated metabolite of normetanephrine. In humans, vanylglycol is involved in the metabolic disorder called tyrosinemia in newborns. Alcohol consumption increases the level of vanylglycol in urine and CSF. Vanylglycol is found normally in urine, in plasma and cerebrospinal fluid. Outside of the human body, vanylglycol has been detected, but not quantified in several different foods, such as blackcurrants, chinese bayberries, elderberries, oriental wheats, and poppies.
Phycocyanobilin
Phycocyanobilin is a linear, open-chain tetrapyrrole pigment that belongs to the family of bilins. It serves as a chromophore in various phytochrome photoreceptors found in cyanobacteria, as well as in the chlorosomes of green sulfur bacteria. Phycocyanobilin is a key component of phycobiliproteins, which are water-soluble pigments involved in light harvesting during photosynthesis. **Chemical Structure:** Phycocyanobilin has a molecular formula of C33H36N4O6 and a molecular weight of approximately 596.67 g/mol. Structurally, it consists of a porphyrin backbone with four pyrrole rings connected by methine bridges. The pyrrole rings contain nitrogen atoms that coordinate a central magnesium ion in phycobiliproteins. Unlike chlorophyll, phycocyanobilin has an open-chain structure due to the presence of a double bond between the C-20 and C-21 positions of the macrocyclic ring, which prevents it from forming a fully circular porphyrin ring. **Properties:** - **Color:** Phycocyanobilin imparts a blue color to the phycobiliproteins in which it is bound. The specific color is due to the electronic structure of the phycocyanobilin molecule, which allows it to absorb light in the red region of the visible spectrum, typically around 620-630 nm. - **Solubility:** Unlike many other pigments, phycocyanobilin is water-soluble due to its binding to phycobiliproteins, which enhances its functionality in the thylakoid membranes of cyanobacteria. - **Chemical Reactivity:** Phycocyanobilin can be isomerized and oxidized to form other bilins, such as phycoerythrobilin and phycourobilin, which have different spectral properties and can be found in different phycobiliproteins. **Biological Role:** Phycocyanobilin plays a critical role in the photosynthetic process of cyanobacteria and certain green sulfur bacteria. Its primary functions include: - **Light Harvesting:** In phycobiliproteins like phycocyanin, phycocyanobilin serves as a light-harvesting antenna. It absorbs light energy and transfers it to the photosynthetic reaction centers, where it is used to drive the synthesis of ATP and NADPH. - **Photoregulation:** In cyanobacteria, phycocyanobilin is also involved in the regulation of photosynthesis through the action of phytochrome-like photoreceptors. These photoreceptors can switch between a Pr (red-absorbing) and a Pfr (far-red-absorbing) form in response to light, regulating gene expression and various metabolic processes. **Synthesis:** Phycocyanobilin is synthesized from the amino acid L-arginine through a series of enzymatic reactions that include the production of 5-aminolevulinic acid (ALA), which is then transformed into protoporphyrin IX. The protoporphyrin IX is subsequently modified to form phycocyanobilin, a process that involves the removal of the macrocyclic ring and the introduction of the double bond at the C-20 and C-21 positions. In summary, phycocyanobilin is an essential pigment for the photosynthetic apparatus of certain photosynthetic organisms, contributing to their ability to capture and utilize light energy for the production of organic compounds. Its unique structure and properties allow it to perform a variety of functions that are critical to the survival and ecological success of these organisms.
Imidazolone
Imidazolone is one of the major advanced glycation end (AGE) products, that accumulate in neurons in different areas of human brain tissue localized especially in human pyramidal CA4 neurons in the hippocampus in an age-dependent manner.(PubMed ID 12406185 ) [HMDB] Imidazolone is one of the major advanced glycation end (AGE) products that accumulate in neurons in different areas of human brain tissue localized especially in human pyramidal CA4 neurons in the hippocampus in an age-dependent manner (PMID: 12406185).
4,4'-Diaminodibutylamine
4,4-Diaminodibutylamine is found in cereals and cereal products. 4,4-Diaminodibutylamine is a constituent of the famine food Santalum album (sandalwood). 4,4-Diaminodibutylamine is a flavouring Constituent of the famine food Santalum album (sandalwood). Flavouring. 4,4-Diaminodibutylamine is found in soy bean and cereals and cereal products.
Lacto-N-biose I
Lacto-N-biose I is a common oligosaccharide found in human milk and in numerous other tissues. Oligosaccharides are important components of glycoproteins and glycolipids and also occur as free oligosaccharides in several body fluids.(PMID: 14993226; 11925506; 11432777; 9760191; 9592127; 8608564; 7591266; 7627975; 7766648; 1490103; 3146987; 6689405) [HMDB] Lacto-N-biose I is a common oligosaccharide found in human milk and in numerous other tissues. Oligosaccharides are important components of glycoproteins and glycolipids and also occur as free oligosaccharides in several body fluids.(PMID: 14993226; 11925506; 11432777; 9760191; 9592127; 8608564; 7591266; 7627975; 7766648; 1490103; 3146987; 6689405).
Ethylene oxide
Flavouring ingredient. It is used in food processing as a solubiliser, stabiliser, processing aid, wetting agent, surfactant, defoaming agent and dough conditioner. D000890 - Anti-Infective Agents D004202 - Disinfectants
Carbapenem-3-carboxylic acid
A carbapenemcarboxylic acid that is the 3-carboxy derivative of 2,3-didehydro-1-carbapenam. D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D047090 - beta-Lactams D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007769 - Lactams
Phenylmethylsulfonyl fluoride
Component of corn gluten (Zea mays). obtained comly. by extraction of corn gluten with alkaline aq. 2-propanol. Moisture control agent. It is used in edible coatings for nuts and other foods and as a binder in confectionery glazes. GRAS approved D004791 - Enzyme Inhibitors > D011480 - Protease Inhibitors
Chloroacetic acid
Prohibited from use in food Chloroacetic acid is the chemical compound with the formula ClCH2CO2H. This carboxylic acid is a useful building block in organic synthesis. Like other chloroacetic acids and related halocarbons, it is a potentially dangerous alkylating agent
Perchloroethylene
Animal studies and a study of 99 twins by Dr. Samuel Goldman and researchers at the Parkinsons Institute in Sunnyvale, California determined there is a lot of circumstantial evidence that exposure to tetrachloroethene increases the risk of developing Parkinsons disease ninefold. Larger population studies are planned. Tetrachloroethene is a common soil contaminant. With a specific gravity greater than 1, tetrachloroethylene will be present as a dense nonaqueous phase liquid if sufficient quantities of liquid are spilled in the environment. Because of its mobility in groundwater, its toxicity at low levels, and its density (which causes it to sink below the water table), cleanup activities are more difficult than for oil spills. Recent research has focused on the in place remediation of soil and ground water pollution by tetrachloroethylene. Instead of excavation or extraction for above-ground treatment or disposal, tetrachloroethylene contamination has been successfully remediated by chemical treatment or bioremediation. Bioremediation has been successful under anaerobic conditions by reductive dechlorination by Dehalococcoides sp. and under aerobic conditions by cometabolism by Pseudomonas sp. Partial degradation daughter products include trichloroethylene, cis-1,2-dichloroethene and vinyl chloride; full degradation converts tetrachloroethylene to ethene and hydrogen chloride dissolved in water. Tetrachloroethylene is an excellent solvent for organic materials. Otherwise it is volatile, highly stable, and nonflammable. For these reasons, it is widely used in dry cleaning. Usually as a mixture with other chlorocarbons, it is also used to degrease metal parts in the automotive and other metalworking industries. It appears in a few consumer products including paint strippers and spot removers. Tetrachloroethylene, also known under the systematic name tetrachloroethene, or perchloroethylene (perc), and many other names, is a chlorocarbon with the formula Cl2C=CCl2. It is a colorless liquid widely used for dry cleaning of fabrics, hence it is sometimes called dry-cleaning fluid. It has a sweet odor detectable by most people at a concentration of 1 part per million (1 ppm). Worldwide production was about one million metric tons in 1985. The International Agency for Research on Cancer has classified tetrachloroethene as a Group 2A carcinogen, which means that it is probably carcinogenic to humans. Like many chlorinated hydrocarbons, tetrachloroethene is a central nervous system depressant and can enter the body through respiratory or dermal exposure. Tetrachloroethene dissolves fats from the skin, potentially resulting in skin irritation. This reaction can be catalyzed by a mixture of potassium chloride and aluminium chloride or by activated carbon. Trichloroethylene is a major byproduct, which is separated by distillation. D009676 - Noxae > D002273 - Carcinogens D004785 - Environmental Pollutants D012997 - Solvents
Cefradine
Cefradine is only found in individuals that have used or taken this drug. It is a semi-synthetic cephalosporin antibiotic.Cefradine is a first generation cephalosporin antibiotic with a spectrum of activity similar to Cefalexin. Cefradine, like the penicillins, is a beta-lactam antibiotic. By binding to specific penicillin-binding proteins (PBPs) located inside the bacterial cell wall, it inhibits the third and last stage of bacterial cell wall synthesis. Cell lysis is then mediated by bacterial cell wall autolytic enzymes such as autolysins; it is possible that Cefradine interferes with an autolysin inhibitor. J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01D - Other beta-lactam antibacterials > J01DB - First-generation cephalosporins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D002511 - Cephalosporins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D047090 - beta-Lactams D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007769 - Lactams C254 - Anti-Infective Agent > C258 - Antibiotic > C260 - Beta-Lactam Antibiotic
Phenindione
Phenindione is only found in individuals that have used or taken this drug. It is an indandione that has been used as an anticoagulant. Phenindione has actions similar to warfarin, but it is now rarely employed because of its higher incidence of severe adverse effects. (From Martindale, The Extra Pharmacopoeia, 30th ed, p234)Phenindione inhibits vitamin K reductase, resulting in depletion of the reduced form of vitamin K (vitamin KH2). As vitamin K is a cofactor for the carboxylation of glutamate residues on the N-terminal regions of vitamin K-dependent proteins, this limits the gamma-carboxylation and subsequent activation of the vitamin K-dependent coagulant proteins. The synthesis of vitamin K-dependent coagulation factors II, VII, IX, and X and anticoagulant proteins C and S is inhibited. Depression of three of the four vitamin K-dependent coagulation factors (factors II, VII, and X) results in decreased prothrombin levels and a decrease in the amount of thrombin generated and bound to fibrin. This reduces the thrombogenicity of clots. B - Blood and blood forming organs > B01 - Antithrombotic agents > B01A - Antithrombotic agents > B01AA - Vitamin k antagonists C78275 - Agent Affecting Blood or Body Fluid > C263 - Anticoagulant Agent D006401 - Hematologic Agents > D000925 - Anticoagulants
Aminoglutethimide
An aromatase inhibitor that produces a state of medical adrenalectomy by blocking the production of adrenal steroids. It also blocks the conversion of androgens to estrogens. Aminoglutethimide has been used in the treatment of advanced breast and prostate cancer. It was formerly used for its weak anticonvulsant properties. (From Martindale, The Extra Pharmacopoeia, 30th ed, p454) CONFIDENCE standard compound; INTERNAL_ID 1173; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3385; ORIGINAL_PRECURSOR_SCAN_NO 3383 CONFIDENCE standard compound; INTERNAL_ID 1173; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7127; ORIGINAL_PRECURSOR_SCAN_NO 7125 CONFIDENCE standard compound; INTERNAL_ID 1173; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7145; ORIGINAL_PRECURSOR_SCAN_NO 7141 CONFIDENCE standard compound; INTERNAL_ID 1173; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3404; ORIGINAL_PRECURSOR_SCAN_NO 3402 CONFIDENCE standard compound; INTERNAL_ID 1173; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3400; ORIGINAL_PRECURSOR_SCAN_NO 3398 CONFIDENCE standard compound; INTERNAL_ID 1173; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7086; ORIGINAL_PRECURSOR_SCAN_NO 7084 CONFIDENCE standard compound; INTERNAL_ID 1173; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7154; ORIGINAL_PRECURSOR_SCAN_NO 7153 CONFIDENCE standard compound; INTERNAL_ID 1173; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3387; ORIGINAL_PRECURSOR_SCAN_NO 3385 CONFIDENCE standard compound; INTERNAL_ID 1173; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3391; ORIGINAL_PRECURSOR_SCAN_NO 3387 CONFIDENCE standard compound; INTERNAL_ID 1173; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7094; ORIGINAL_PRECURSOR_SCAN_NO 7091 CONFIDENCE standard compound; INTERNAL_ID 1173; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3376; ORIGINAL_PRECURSOR_SCAN_NO 3375 CONFIDENCE standard compound; INTERNAL_ID 1173; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7142; ORIGINAL_PRECURSOR_SCAN_NO 7138 L - Antineoplastic and immunomodulating agents > L02 - Endocrine therapy > L02B - Hormone antagonists and related agents > L02BG - Aromatase inhibitors D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D065088 - Steroid Synthesis Inhibitors D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D004965 - Estrogen Antagonists C274 - Antineoplastic Agent > C2189 - Signal Transduction Inhibitor > C129824 - Antineoplastic Protein Inhibitor D004791 - Enzyme Inhibitors > D065088 - Steroid Synthesis Inhibitors > D047072 - Aromatase Inhibitors C274 - Antineoplastic Agent > C129818 - Antineoplastic Hormonal/Endocrine Agent > C481 - Antiestrogen C274 - Antineoplastic Agent > C163758 - Targeted Therapy Agent > C1740 - Aromatase Inhibitor C147908 - Hormone Therapy Agent > C547 - Hormone Antagonist > C2355 - Anti-Adrenal C471 - Enzyme Inhibitor > C129825 - Antineoplastic Enzyme Inhibitor D000970 - Antineoplastic Agents
Tirofiban
Tirofiban prevents the blood from clotting during episodes of chest pain or a heart attack, or while the patient is undergoing a procedure to treat a blocked coronary artery. It is a non-peptide reversible antagonist of the platelet glycoprotein (GP) IIb/IIIa receptor, and inhibits platelet aggregation. B - Blood and blood forming organs > B01 - Antithrombotic agents > B01A - Antithrombotic agents > B01AC - Platelet aggregation inhibitors excl. heparin COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials C78275 - Agent Affecting Blood or Body Fluid > C1327 - Antiplatelet Agent D006401 - Hematologic Agents > D010975 - Platelet Aggregation Inhibitors D006401 - Hematologic Agents > D005343 - Fibrinolytic Agents D050299 - Fibrin Modulating Agents D002317 - Cardiovascular Agents Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
grams iodine
D006401 - Hematologic Agents > D003029 - Coagulants > D006490 - Hemostatics D009676 - Noxae > D007509 - Irritants D004396 - Coloring Agents
Sulconazole
D - Dermatologicals > D01 - Antifungals for dermatological use > D01A - Antifungals for topical use > D01AC - Imidazole and triazole derivatives D000890 - Anti-Infective Agents > D000935 - Antifungal Agents C254 - Anti-Infective Agent > C514 - Antifungal Agent
Amanitin
D004791 - Enzyme Inhibitors > D019384 - Nucleic Acid Synthesis Inhibitors D009676 - Noxae > D011042 - Poisons > D009183 - Mycotoxins D009676 - Noxae > D011042 - Poisons > D000546 - Amanitins
Phaseolotoxin
tinyatoxin
A heteropentacyclic compound found in Euphorbia poissonii with molecular formula C36H38O8. It is an agonist of the transient receptor potential cation channel subfamily V member 1 (TrpV1).
aromaticin
A sesquiterpene lactone that is 3,3a,4,4a,7a,8,9,9a-octahydroazuleno[6,5-b]furan-2,5-dione substituted by methyl groups at positions 4a and 8 and a methylidene group at position 3. Isolated from the aerial parts of Inula hupehensis, it exhibits anti-inflammatory activity.
Agathisflavone
A biflavonoid that is obtained by oxidative coupling of two molecules of apigenin resulting in a bond between positions C-6 and C-8 of the two chromene rings.
Methylisoeugenol
Cis-isomethyleugenol is an isomethyleugenol. Isoeugenyl methyl ether is a natural product found in Platostoma africanum, Asarum rigescens, and other organisms with data available. Constituent of essential oils. Flavouring ingredient. Methylisoeugenol is found in many foods, some of which are star anise, sweet basil, wild carrot, and tarragon. Methylisoeugenol is found in carrot. Methylisoeugenol is a constituent of essential oils. Methylisoeugenol is a flavouring ingredient. Methyl isoeugenol (MIE) is a natural food flavour that can be isolated from Pimenta pseudocaryophyllus leaf. Methyl isoeugenol shows anxiolytic and antidepressant like effects. Methyl isoeugenol is orally active[1]. Methyl isoeugenol (MIE) is a natural food flavour that can be isolated from Pimenta pseudocaryophyllus leaf. Methyl isoeugenol shows anxiolytic and antidepressant like effects. Methyl isoeugenol is orally active[1].
Phaseollin
Isolated from Phaseolus vulgaris (kidney bean) and Vigna unguiculata. Phaseollin is found in many foods, some of which are yellow wax bean, soy bean, pulses, and cowpea. Phaseollin is found in common bean. Phaseollin is isolated from Phaseolus vulgaris (kidney bean) and Vigna unguiculata.
Gliotoxin
Gliotoxin is a pyrazinoindole with a disulfide bridge spanning a dioxo-substituted pyrazine ring; mycotoxin produced by several species of fungi. It has a role as a mycotoxin, an immunosuppressive agent, an EC 2.5.1.58 (protein farnesyltransferase) inhibitor, a proteasome inhibitor and an antifungal agent. It is an organic disulfide, a pyrazinoindole, an organic heterotetracyclic compound and a dipeptide. Gliotoxin is a natural product found in Streptomyces, Aspergillus cejpii, and other organisms with data available. Gliotoxin is a sulfur-containing antibiotic produced by several species of fungi, some of which are pathogens of humans such as Aspergillus, and also by species of Trichoderma, and Penicillium. Gliotoxin possesses immunosuppressive properties as it may suppress and cause apoptosis in certain types of cells of the immune system, including neutrophils, eosinophils, granulocytes, macrophages, and thymocytes. (L1941) A fungal toxin produced by various species of Trichoderma, Gladiocladium fimbriatum, Aspergillus fumigatus, and Penicillium. It is used as an immunosuppressive agent. A pyrazinoindole with a disulfide bridge spanning a dioxo-substituted pyrazine ring; mycotoxin produced by several species of fungi. D007155 - Immunologic Factors > D007166 - Immunosuppressive Agents D009676 - Noxae > D011042 - Poisons > D009183 - Mycotoxins C308 - Immunotherapeutic Agent > C574 - Immunosuppressant
Ethanone, 1-(9-azabicyclo(4.2.1)non-2-en-2-yl)-, (1R)-
Thiocarbohydrazide
D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents
calpeptin
D004791 - Enzyme Inhibitors > D011480 - Protease Inhibitors > D015853 - Cysteine Proteinase Inhibitors
Virginiamycin
Antibacterial food additive. Discontinued Virginiamycin is a streptogramin antibiotic similar to pristinamycin and quinupristin/dalfopristin. It is a combination of pristinamycin IIA (virginiamycin M1) and virginiamycin S1. Virginiamycin is used in the fuel ethanol industry to prevent microbial contamination D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D025361 - Streptogramins
CHAPS
D005765 - Gastrointestinal Agents > D001647 - Bile Acids and Salts D005765 - Gastrointestinal Agents > D002793 - Cholic Acids D013501 - Surface-Active Agents > D003902 - Detergents
C-1027
An enediyne antibiotic that has formula C43H42ClN3O13. It is a natural product found in Streptomyces globisporus and exhibits antimicrobial and antineoplastic properties. A natural product found in Streptomyces globisporus and Streptomyces globisporus. D000970 - Antineoplastic Agents
Propylene
Propene, also known as 1-propylene or methylethene, is a member of the class of compounds known as unsaturated aliphatic hydrocarbons. Unsaturated aliphatic hydrocarbons are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds. Propene can be found in soft-necked garlic, which makes propene a potential biomarker for the consumption of this food product.
Methymycin
A twelve-membered macrolide antibiotic that is biosynthesised by Streptomyces venezuelae.
carmofur
L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01B - Antimetabolites > L01BC - Pyrimidine analogues C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C272 - Antimetabolite D000970 - Antineoplastic Agents Same as: D01784 Carmofur (HCFU) is a rat recombinant acid ceramidase inhibitor with an IC50 of 29 nM. Carmofur is also a protease inhibitor of SARS-CoV-2 main protease (Mpro), fatty acid amide hydrolase (FAAH) and N-acylethanolamine acid amidase (NAAA). Carmofur has anti-cancer, anti-inflammatory and anti-virus activities, and can be used for the study of COVID-19 and acute lung injury (ALI)[1][2][3].
24-Hydroxycholesterol
24-Hydroxycholesterol (24OHC) is almost exclusively formed in the brain. The enzymatic conversion of CNS cholesterol to 24OHC, which readily crosses the blood-brain barrier, is the major pathway for brain cholesterol elimination and brain cholesterol homeostasis maintenance. The enzyme mediating this conversion has been characterized at the molecular level as cholesterol 24-hydroxylase (EC 1.14.13.98, CYP46) and is mainly located in neurons. Like other oxysterols, 24OHC is efficiently converted into normal bile acids or excreted in bile in its sulfated and glucuronidated form. Levels of 24OHC in the circulation decrease with age in infants and children. In adults, however, the levels appear to be stable. There is accumulating evidence pointing toward a potentially important link between cholesterol, beta-amyloid, and Alzheimers disease. Patients with active demyelinating diseases had increased levels of 24OHC in cerebrospinal fluid (CSF). Patients with Alzheimers disease have slightly increased levels of 24OHC in CSF. Patients with multiple sclerosis have a tendency to have higher levels of 24OHC during active periods. (PMID: 15061359, 14574622). 24-Hydroxycholesterol has been found to accumulate in hereditary hypercholesterolemia, an inborn error of metabolism. 24-Hydroxycholesterol (24OHC) is almost exclusively formed in the brain. The enzymatic conversion of CNS cholesterol to 24OHC, which readily crosses the blood-brain barrier, is the major pathway for brain cholesterol elimination and brain cholesterol homeostasis maintenance. The enzyme mediating this conversion has been characterized at the molecular level as cholesterol 24-hydroxylase (EC 1.14.13.98, CYP46) and is mainly located in neurons. Like other oxysterols, 24OHC is efficiently converted into normal bile acids or excreted in bile in its sulfated and glucuronidated form. Levels of 24OHC in the circulation decrease with age in infants and children. In adults, however, the levels appear to be stable. There is accumulating evidence pointing toward a potentially important link between cholesterol, beta-amyloid, and Alzheimers disease. Patients with active demyelinating diseases had increased levels of 24OHC in cerebrospinal fluid (CSF). Patients with Alzheimers disease have slightly increased levels of 24OHC in CSF. Patients with multiple sclerosis have a tendency to have higher levels of 24OHC during active periods. (PMID: 15061359, 14574622) [HMDB] 24(S)-Hydroxycholesterol (24S-OHC), the major brain cholesterol metabolite, plays an important role to maintain homeostasis of cholesterol in the brain. 24(S)-Hydroxycholesterol (24S-OHC) is one of the most efficient endogenous LXR agonist known and is present in the brain and in the circulation at relatively high levels. 24(S)-Hydroxycholesterol (24S-OHC) is a very potent, direct, and selective positive allosteric modulator of NMDARs with a mechanism that does not overlapthat of other allosteric modulators[1][2][3]. 24(S)-Hydroxycholesterol (24S-OHC), the major brain cholesterol metabolite, plays an important role to maintain homeostasis of cholesterol in the brain. 24(S)-Hydroxycholesterol (24S-OHC) is one of the most efficient endogenous LXR agonist known and is present in the brain and in the circulation at relatively high levels. 24(S)-Hydroxycholesterol (24S-OHC) is a very potent, direct, and selective positive allosteric modulator of NMDARs with a mechanism that does not overlapthat of other allosteric modulators[1][2][3].
2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline
D018377 - Neurotransmitter Agents > D018683 - Excitatory Amino Acid Agents > D018691 - Excitatory Amino Acid Antagonists D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014151 - Anti-Anxiety Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants D002491 - Central Nervous System Agents > D000927 - Anticonvulsants NBQX (FG9202) is a highly selective and competitive AMPA receptor antagonist. NBQX has neuroprotective and anticonvulsant activity[1].
Tetrahydrodeoxycorticosterone
The neurosteroid allotetrahydrodeoxycorticosterone (THDOC) is an allosteric modulator of the GABA(A) receptor. Although the role of THDOC within the brain is undefined, recent studies indicate that stress induces THDOC to levels that can activate GABA(A) receptors. These results might have significant implications for human stress-sensitive conditions such as epilepsy, post-traumatic stress disorder and depression. (PMID 12628349) [HMDB] The neurosteroid allotetrahydrodeoxycorticosterone (THDOC) is an allosteric modulator of the GABA(A) receptor. Although the role of THDOC within the brain is undefined, recent studies indicate that stress induces THDOC to levels that can activate GABA(A) receptors. These results might have significant implications for human stress-sensitive conditions such as epilepsy, post-traumatic stress disorder and depression. (PMID 12628349). D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D000777 - Anesthetics D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014151 - Anti-Anxiety Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones D018377 - Neurotransmitter Agents > D000081227 - Neurosteroids 3α,21-Dihydroxy-5α-pregnan-20-one (THDOC), an endogenous neurosteroid, is a positive modulator of GABAA receptors. 3α,21-Dihydroxy-5α-pregnan-20-one potentiates neuronal response to low concentrations of GABA at α4β1δ GABAA receptors in vitro.
5,8-Diethoxypsoralen
D011838 - Radiation-Sensitizing Agents > D017319 - Photosensitizing Agents > D011564 - Furocoumarins D002317 - Cardiovascular Agents > D026902 - Potassium Channel Blockers D049990 - Membrane Transport Modulators
Bisphenol A dimethacrylate
2,2',3,3',6,6'-Hexachlorobiphenyl
D004785 - Environmental Pollutants > D011078 - Polychlorinated Biphenyls
alpha-Methylstyrene
alpha-Methylstyrene belongs to the family of Phenylpropenes. These are compounds containing a phenylpropene moeity, which consists of a propene substituent bound to a phenyl group.
Fenobucarb
C471 - Enzyme Inhibitor > C47792 - Acetylcholinesterase Inhibitor
(Chloromethyl)oxirane
(Chloromethyl)oxirane is used for cross-linking dextrose units in food starc It is used for cross-linking dextrose units in food starch.
19-Norprogesterone
C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone
Fluprednisolone
D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D005938 - Glucocorticoids C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C308 - Immunotherapeutic Agent > C574 - Immunosuppressant > C211 - Therapeutic Corticosteroid D000893 - Anti-Inflammatory Agents Same as: D04227
Phenol-formaldehyde, cross-linked, tetraethylenepentamine activated
Phenol-formaldehyde, cross-linked, tetraethylenepentamine activated is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")
Triethylamine
Triethylamine is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]") It is used as a food additive .
CE(18:2(9Z,12Z))
Cholesteryl linoleic acid is a cholesteryl ester. A cholesteryl ester is an ester of cholesterol. Fatty acid esters of cholesterol constitute about two-thirds of the cholesterol in the plasma. Cholesterol is a sterol (a combination steroid and alcohol) and a lipid found in the cell membranes of all body tissues, and transported in the blood plasma of all animals. The accumulation of cholesterol esters in the arterial intima (the innermost layer of an artery, in direct contact with the flowing blood) is a characteristic feature of atherosclerosis. Atherosclerosis is a disease affecting arterial blood vessels. It is a chronic inflammatory response in the walls of arteries, in large part to the deposition of lipoproteins (plasma proteins that carry cholesterol and triglycerides). Cholesteryl linoleate is contained in low density lipoprotein and atherosclerotic lesions. The oxidation products of cholesteryl linoleate may cause chronic inflammatory processes. (PMID 9684755, 11950694) [HMDB] Cholesteryl linoleic acid is a cholesteryl ester. A cholesteryl ester is an ester of cholesterol. Fatty acid esters of cholesterol constitute about two-thirds of the cholesterol in the plasma. Cholesterol is a sterol (a combination steroid and alcohol) and a lipid found in the cell membranes of all body tissues, and transported in the blood plasma of all animals. The accumulation of cholesterol esters in the arterial intima (the innermost layer of an artery, in direct contact with the flowing blood) is a characteristic feature of atherosclerosis. Atherosclerosis is a disease affecting arterial blood vessels. It is a chronic inflammatory response in the walls of arteries, in large part to the deposition of lipoproteins (plasma proteins that carry cholesterol and triglycerides). Cholesteryl linoleate is contained in low density lipoprotein and atherosclerotic lesions. The oxidation products of cholesteryl linoleate may cause chronic inflammatory processes. (PMID 9684755, 11950694). Cholesteryl linoleate is shown to be the major cholesteryl ester contained in LDL and atherosclerotic lesions.
HC Toxin
A homodetic cyclic tetrapeptide made up from L-alanyl, D-alanyl, L-prolyl and 2-amino-8-oxo-9,10-epoxydecanoyl residues.
Complestatin
A heterodetic cyclic peptide consisting of N-acylated trytophan, 3,5-dichloro-4-hydroxyphenylglycine, 4-hydroxyphenylglycine, 3,5-dichloro-4-hydroxyphenylglycyl, tyrosine and 4-hydroxyphenylglycine residues joined in sequence and in which the side-chain of the central 4-hydroxyphenylglycine residue is attached to the side-chain of the tryptophan via a C3-C6 bond and to the side-chain of the tyrosine via an ether bond from C5. It is isolated from the culture broth of Streptomyces and has anti-HIV-1 activity.
Spheroidene
D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids
1,3-Butadiene
1,3-Butadiene is a simple conjugated diene with the formula C4H6. It is an important industrial chemical used as a monomer in the production of synthetic rubber. When the word butadiene is used, most of the time it refers to 1,3-butadiene. 1,3-Butadiene is inconvenient for laboratory use because it is a flammable gas subject to polymerization on storage. 3-Butadiene cyclic sulfone (sulfolene) is a convenient solid storable source for 1,3-butadiene for many laboratory purposes when the generation of sulfur dioxide byproduct in the reaction mixture is not objectionable. Long-term exposure has been associated with cardiovascular disease, there is a consistent association with leukemia, and weaker association with other cancers. Most butadiene is polymerized to produce synthetic rubber. While polybutadiene itself is a very soft, almost liquid material, copolymers prepared from mixtures of butadiene with styrene and/or acrylonitrile, such as acrylonitrile butadiene styrene (ABS), acrylonitrile butadiene (NBR) and styrene-butadiene (SBR) are tough and elastic. SBR is the material most commonly used for the production of automobile tires. Smaller amounts of butadiene are used to make the nylon intermediate, adiponitrile, by the addition of a molecule of hydrogen cyanide to each of the double bonds in a process called hydrocyanation developed by DuPont. Other synthetic rubber materials such as chloroprene, and the solvent sulfolane are also manufactured from butadiene. Butadiene is used in the industrial production of 4-vinylcyclohexene via a Diels Alder dimerization reaction and the vinylcyclohexene is a common impurity found in butadiene upon storage. Cyclooctadiene and cyclododecatriene are produced via nickel- or titanium-catalyzed dimerization and trimerization reactions, respectively. Butadiene is also useful in the synthesis of cycloalkanes and cycloalkenes, as it reacts with double and triple carbon-carbon bonds through the Diels-Alder reaction. The name butadiene can also refer to the isomer, 1,2-butadiene, which is a cumulated diene. However, this allene is difficult to prepare and has no industrial significance. This diene is also not expected to act as a diene in a Diels-Alder reaction due to its structure. To effect a Diels-Alder reaction only a conjugated diene will suffice. D009676 - Noxae > D002273 - Carcinogens D009676 - Noxae > D009153 - Mutagens
Nonadecanoic acid
Nonadecanoic acid, also known as n-nonadecanoic acid or nonadecylic acid or C19:0, belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms, with nonadecanoic acid (its ester is called nonadecanoate) having 19 carbon atoms. Nonadecanoic acid is a very hydrophobic molecule, practically insoluble (in water). It is a solid with a melting point of 69.4°C. It can be found in bacteria, plants, and animals (including animal milk) (Nature 176:882; PMID: 14168161). It is secreted by termites (Rhinotermes marginalis) as part of its defence mechanism (Comp. Biochem. Physiol. B 71:731). Nonadecanoic acid is a C19 straight-chain fatty acid of plant or bacterial origin. An intermediate in the biodegradation of n-icosane, it has been shown to inhibit cancer growth. It has a role as a fungal metabolite. It is a straight-chain saturated fatty acid and a long-chain fatty acid. It is a conjugate acid of a nonadecanoate. Nonadecanoic acid is a natural product found in Staphisagria macrosperma, Malva sylvestris, and other organisms with data available. An odd-numbered long chain fatty acid, likely derived from bacterial or plant sources. Nonadecanoic acid has been found in ox fats and vegetable oils. It is also used by certain insects as a phermone. [HMDB]. A C19 straight-chain fatty acid of plant or bacterial origin. An intermediate in the biodegradation of n-icosane, it has been shown to inhibit cancer growth. Nonadecanoic acid is a 19-carbon long saturated fatty acid. Nonadecanoic acid is the major constituent of the substance secreted by Rhinotermes marginalis to defence[1]. Nonadecanoic acid is a 19-carbon long saturated fatty acid. Nonadecanoic acid is the major constituent of the substance secreted by Rhinotermes marginalis to defence[1].
Filiformin
ubiquinone-8
Ubiquinone-8, also known as coenzyme q8 or coq8, is a member of the class of compounds known as ubiquinones. Ubiquinones are coenzyme Q derivatives containing a 5, 6-dimethoxy-3-methyl(1,4-benzoquinone) moiety to which an isoprenyl group is attached at ring position 2(or 6). Thus, ubiquinone-8 is considered to be a quinone lipid molecule. Ubiquinone-8 is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Ubiquinone-8 can be found in a number of food items such as kumquat, celery leaves, hazelnut, and jicama, which makes ubiquinone-8 a potential biomarker for the consumption of these food products. Ubiquinone-8 may be a unique E.coli metabolite.
4-Hydroxy-2-butenoic acid gamma-lactone
4-Hydroxy-2-butenoic acid gamma-lactone is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]") D007155 - Immunologic Factors > D007166 - Immunosuppressive Agents D019440 - Anti-Obesity Agents > D001067 - Appetite Depressants 2(5H)-Furanone is an endogenous metabolite.
5alpha-Dihydrodeoxycorticosterone
This compound belongs to the family of Gluco/mineralocorticoids, Progestogins and Derivatives. These are steroids whose structure is based on an hydroxylated prostane moiety.
L-Rhamnose
Any rhamnose having L-configuration. L-rhamnose occurs naturally in many plant glycosides and some gram-negative bacterial lipopolysaccharides. Acquisition and generation of the data is financially supported by the Max-Planck-Society CONFIDENCE standard compound; INTERNAL_ID 234 Rhamnose (L-Rhamnose) is a monosaccharide found in plants and bacteria. Rhamnose-conjugated immunogens is used in immunotherapies[1]. Rhamnose crosses the epithelia via the transcellular pathway and acts as a marker of intestinal absorption[2]. Rhamnose (L-Rhamnose) is a monosaccharide found in plants and bacteria. Rhamnose-conjugated immunogens is used in immunotherapies[1]. Rhamnose crosses the epithelia via the transcellular pathway and acts as a marker of intestinal absorption[2].
DL-Benzoin
C254 - Anti-Infective Agent > C28394 - Topical Anti-Infective Agent Benzoin is a kind of alsamic resin isolated from the styracaceae family. Benzoin can be used as a colour additive used for marking plants[1].
anisodamine
D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D010276 - Parasympatholytics D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D000322 - Adrenergic Agonists D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents D005765 - Gastrointestinal Agents > D000897 - Anti-Ulcer Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents D000975 - Antioxidants > D016166 - Free Radical Scavengers D020011 - Protective Agents > D000975 - Antioxidants D000893 - Anti-Inflammatory Agents D018501 - Antirheumatic Agents Origin: Plant; SubCategory_DNP: Alkaloids derived from ornithine, Tropane alkaloids Anisodamine (6-Hydroxyhyoscyamine), a belladonna alkaloid, is a non-subtype-selective muscarinic, and also a nicotinic cholinoceptor antagonist. Anisodamine employs in traditional Chinese medicine for many ailments, mainly to improve the microcirculation in states of shock, and also in organophosphate poisoning[1][2]. Anisodamine (6-Hydroxyhyoscyamine), a belladonna alkaloid, is a non-subtype-selective muscarinic, and also a nicotinic cholinoceptor antagonist. Anisodamine employs in traditional Chinese medicine for many ailments, mainly to improve the microcirculation in states of shock, and also in organophosphate poisoning[1][2]. Racanisodamine is one of the racemic isomers of anisodamine, resembles anisodamine in pharmacological effect. Racanisodamine is a non-selective muscarinic antagonist, used as a component of eye drops for myopic control[1]. Racanisodamine is one of the racemic isomers of anisodamine, resembles anisodamine in pharmacological effect. Racanisodamine is a non-selective muscarinic antagonist, used as a component of eye drops for myopic control[1]. Racanisodamine is one of the racemic isomers of anisodamine, resembles anisodamine in pharmacological effect. Racanisodamine is a non-selective muscarinic antagonist, used as a component of eye drops for myopic control[1].
Baclofen
M - Musculo-skeletal system > M03 - Muscle relaxants > M03B - Muscle relaxants, centrally acting agents D018377 - Neurotransmitter Agents > D018682 - GABA Agents > D018755 - GABA Agonists D018373 - Peripheral Nervous System Agents > D009465 - Neuromuscular Agents C78281 - Agent Affecting Musculoskeletal System > C29696 - Muscle Relaxant D002491 - Central Nervous System Agents Acquisition and generation of the data is financially supported in part by CREST/JST. KEIO_ID B013; [MS2] KO008869 KEIO_ID B013 Baclofen, a lipophilic derivative of γ-aminobutyric acid (GABA), is an orally active, selective metabotropic GABAB receptor (GABABR) agonist. Baclofen mimics the action of GABA and produces slow presynaptic inhibition through the GABAB receptor. Baclofen has high blood brain barrier penetrance. Baclofen has the potential for muscle spasticity research[1][2][3].
Dihydro-resveratrol
Dihydroresveratrol is a stilbenol that is 1,1-ethane-1,2-diyldibenzene with hydroxy groups at positions 1, 3 and 4. It has a role as a xenobiotic metabolite and a plant metabolite. Dihydroresveratrol is a natural product found in Blasia pusilla, Dioscorea dumetorum, and other organisms with data available. A stilbenol that is 1,1-ethane-1,2-diyldibenzene with hydroxy groups at positions 1, 3 and 4. Dihydroresveratrol, a potent phytoestrogen, is a hormone receptor modulator. Dihydroresveratrol exhibits proliferative effects in androgen-independent prostate and breast cancer cells at picomolar and nanomolar concentrations[1]. Dihydroresveratrol, a potent phytoestrogen, is a hormone receptor modulator. Dihydroresveratrol exhibits proliferative effects in androgen-independent prostate and breast cancer cells at picomolar and nanomolar concentrations[1].
13-Methylmyristic acid
Isopentadecanoic acid is a branched-chain saturated fatty acid comprising tetradecanoic (myristic) acid substituted at position 13 by a methyl group. It is a long-chain fatty acid, a branched-chain saturated fatty acid and a methyl-branched fatty acid. It is a conjugate acid of an isopentadecanoate. 13-Methyltetradecanoic acid is a natural product found in Streptomyces manipurensis, Myrmekioderma rea, and other organisms with data available. 13-Methyltetradecanoic Acid is a branched-chain saturated fatty acid that is comprised of tetradecanoic acid with a methyl group on the carbon in the thirteenth position. 13-Methylmyristic acid (CAS# 2485-71-4), also known as 13-methyltetradecanoic acid, iso-pentadecanoic acid, 13-methyltetradecanoic acid, 13-MTD, or 13-MTDA, is an iso-fatty acid. It is used to study the induction of mitochondrial-mediated apoptosis via the AKT and MAPK pathways. 13-MTDA is used for the biosynthesis of methyl-branched polyhydroxyalkanoates A branched-chain saturated fatty acid comprising tetradecanoic (myristic) acid substituted at position 13 by a methyl group. 13-Methyltetradecanoic acid (13-MTD), a saturated branched-chain fatty acid with potent anticancer effects. 13-Methyltetradecanoic acid induces apoptosis in many types of human cancer cells[1][2]. 13-Methyltetradecanoic acid (13-MTD), a saturated branched-chain fatty acid with potent anticancer effects. 13-Methyltetradecanoic acid induces apoptosis in many types of human cancer cells[1][2].
Threonine #
2-amino-3-hydroxybutanoic acid is an alpha-amino acid that is butanoic acid substituted by an amino group at position 2 and a hydroxy group at position 3. It has a role as a plant metabolite. An alpha-amino acid that is butanoic acid substituted by an amino group at position 2 and a hydroxy group at position 3. D-Allothreonine is the D type stereoisomer of Allothreonine. D-Allothreonine is a peptido-lipid derived from bacteria. D-Allothreonine, amide-linked to the D-galacturonic acid, is also a constituent in the polysaccharide[1][2]. DL-Threonine, an essential amino acid, has the potential to treat hypostatic leg ulceration[1]. L-Allothreonine (H-allo-Thr-OH) is an endogenous metabolite. L-Threonine is a natural amino acid, can be produced by microbial fermentation, and is used in food, medicine, or feed[1]. L-Threonine is a natural amino acid, can be produced by microbial fermentation, and is used in food, medicine, or feed[1].
Dimethyl_phthalate
Dimethyl phthalate appears as a water-white liquid without significant odor. Denser than water and insoluble in water. Hence sinks in water. Flash point 300 °F. Eye contact may produce severe irritation and direct skin contact may produce mild irritation. Used in the manufacture of a variety of products including plastics, insect repellents, safety glass, and lacquer coatings. Dimethyl phthalate is a phthalate ester, a diester and a methyl ester. Dimethyl phthalate has many uses, including in solid rocket propellants, plastics, and insect repellants. Acute (short-term) exposure to dimethyl phthalate, via inhalation in humans and animals, results in irritation of the eyes, nose, and throat. No information is available on the chronic (long-term), reproductive, developmental, or carcinogenic effects of dimethyl phthalate in humans. Animal studies have reported slight effects on growth and on the kidney from chronic oral exposure to the chemical. EPA has classified dimethyl phthalate as a Group D, not classifiable as to human carcinogencity. Dimethyl phthalate is a natural product found in Eleutherococcus sessiliflorus, Allium ampeloprasum, and other organisms with data available. Dimethyl phthalate is a phthalate ester. Phthalate esters are esters of phthalic acid and are mainly used as plasticizers, primarily used to soften polyvinyl chloride. They are found in a number of products, including glues, building materials, personal care products, detergents and surfactants, packaging, childrens toys, paints, pharmaceuticals, food products, and textiles. Phthalates are hazardous due to their ability to act as endocrine disruptors. They are being phased out of many products in the United States and European Union due to these health concerns. (L1903) P - Antiparasitic products, insecticides and repellents > P03 - Ectoparasiticides, incl. scabicides, insecticides and repellents > P03B - Insecticides and repellents D010575 - Pesticides > D007302 - Insect Repellents D020011 - Protective Agents D016573 - Agrochemicals D005404 - Fixatives ATC code: P03BX02
2,4-Diaminobutyric acid
2,4-Diaminobutyric acid, also known as 2,4-diaminobutanoate or Dbu, belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). 2,4-Diaminobutyric acid is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. 2,4-Diaminobutyric acid exists in all living organisms, ranging from bacteria to humans. Outside of the human body, 2,4-Diaminobutyric acid has been detected, but not quantified in cow milk. This could make 2,4-diaminobutyric acid a potential biomarker for the consumption of these foods. 2,4-Diaminobutyric acid is a non-physiological, cationic amino acid analogue that is transported into cells by System A with potent antitumoral activity in vitro against human glioma cells, the result of the pronounced concentrated uptake of DAB in glioma cells to the extent that a cellular lysis could occur due to osmotic reasons. 2,4-Diaminobutyric acid is a non-physiological, cationic amino acid analogue that is transported into cells by System A with potent antitumoral activity in vitro against human glioma cells, the result of the pronounced concentrated uptake of DAB in glioma cells to the extent that a cellular lysis could occur due to osmotic reasons. (PMID: 1561943) [HMDB] L-DABA (L-2,4-Diaminobutyric acid) is a week GABA transaminase inhibitor with an IC50 of larger than 500 μM; exhibits antitumor activity in vivo and in vitro. L-DABA (L-2,4-Diaminobutyric acid) is a week GABA transaminase inhibitor with an IC50 of larger than 500 μM; exhibits antitumor activity in vivo and in vitro.
Dexfenfluramine
Dexfenfluramine, also marketed under the name Redux, is a serotoninergic anorectic drug. It was for some years in the mid-1990s approved by the United States Food and Drug Administration for the purposes of weight loss. However, following multiple concerns about the cardiovascular side-effects of the drug, such approval was withdrawn. A - Alimentary tract and metabolism > A08 - Antiobesity preparations, excl. diet products > A08A - Antiobesity preparations, excl. diet products > A08AA - Centrally acting antiobesity products D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D017367 - Selective Serotonin Reuptake Inhibitors D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D017366 - Serotonin Receptor Agonists D018377 - Neurotransmitter Agents > D014179 - Neurotransmitter Uptake Inhibitors C78272 - Agent Affecting Nervous System > C47794 - Serotonin Agonist N - Nervous system > N03 - Antiepileptics > N03A - Antiepileptics C78272 - Agent Affecting Nervous System > C29728 - Anorexiant D049990 - Membrane Transport Modulators
Galactinol
Galactinol belongs to the class of organic compounds known as O-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via an O-glycosidic bond. Galactinol is an extremely weak basic (essentially neutral) compound (based on its pKa). Galactinol is an intermediate in galactose metabolism. Galactinol is the fourth-to-last step in the synthesis of D-galactose and the third-to-last step in the synthesis of D-glucose and D-fructose. Galactinol is converted from UDP-galactose via the enzyme inositol 3-alpha-galactosyltransferase (EC 2.4.1.123). It is then converted into raffinose via the enzyme raffinose synthase (EC 2.4.1.82). Constituent of sugar-beet juice, castor-oil seed meal and potatoes after cold storage
beta-Glucogallin
beta-Glucogallin is found in green vegetables. beta-Glucogallin is isolated from various plants, e.g. Rheum officinale (Chinese rhubarb), Eucalyptus species. Isolated from various plants, e.g. Rheum officinale (Chinese rhubarb), Eucalyptus subspecies 1-Glucosyl gallate is found in tea and green vegetables.
(-)-Borneol
(-)-Borneol is found in common thyme and in turmeric. (-)-Borneol is a constituent of Blumea balsamifera (sambong). Both Borneol and Isoborneol and their acetates and formates are used as flavouring agents Constituent of Blumea balsamifera (sambong). (-)-Borneol is found in many foods, some of which are tea, coriander, common thyme, and cornmint. Isoborneol ((±)-Isoborneol) is a monoterpenoid alcohol present in the essential oils of numerous medicinal plants and has antioxidant and antiviral properties. Isoborneol is a potent inhibitor of herpes simplex virus type 1 (HSV-1)[1][2]. Isoborneol ((±)-Isoborneol) is a monoterpenoid alcohol present in the essential oils of numerous medicinal plants and has antioxidant and antiviral properties. Isoborneol is a potent inhibitor of herpes simplex virus type 1 (HSV-1)[1][2].
Uridine diphosphate-N-acetylgalactosamine
Uridine diphosphate-N-acetylgalactosamine (UDP-GalNAc) is a sugar donor metabolite, transferring N-acetylgalactosamine (GalNAc, an O-glycan) from UDP-GalNAc to serine and threonine residues, forming an alpha-anomeric linkage in a reaction catalyzed by enzymes known as UDP-N-acetylgalactosamine: polypeptide N-acetylgalactosaminyltransferases. The addition of GalNAc to serine or threonine represents the first committed step in mucin biosynthesis. O-Glycans impart unique structural features to mucin glycoproteins and numerous membrane receptors, and resistance to thermal change and proteolytic attack in a number of diverse proteins. O-Linked carbohydrate side chains function as ligands for receptors, lymphocyte and leukocyte homing, and as signals for protein sorting (PMID: 12634319). Animal studies suggest that overactivity of the hexosamine pathway, resulting in increased UDP-hexosamines (i.e. UDP-GalNAc) is an important mechanism by which hyperglycemia causes insulin resistance. However, to date, human studies concerning the role of the hexosamine pathway in hyperglycemia-induced insulin resistance are scarce and restricted to measurements of glutamine fructose-6-phosphate amidotransferase (GFAT) enzyme activity. Both positive and negative correlations between GFAT activity in human muscle tissue from patients with type 2 DM and glucose disposal rate have been reported (PMID: 12414889). Uridine diphosphate-N-acetylgalactosamine (UDP-GalNAc) is a sugar donor metabolite, transferring N-acetylgalactosamine (GalNAc, an O-glycan) from UDP-GalNAc to serine and threonine residues, forming an alpha anomeric linkage in a reaction catalyzed by enzymes known as UDP-N-acetylgalactosamine: polypeptide N-acetylgalactosaminyltransferases; addition of GalNAc to serine or threonine represents the first committed step in mucin biosynthesis. O-glycans impart unique structural features to mucin glycoproteins and numerous membrane receptors, and resistance to thermal change and proteolytic attack in a number of diverse proteins. O-linked carbohydrate side chains function as ligands for receptors; lymphocyte and leukocyte homing and as signals for protein sorting. (PMID: 12634319)
DL-O-Phosphoserine
DL-O-Phosphoserine, also known as DL-O-phosphorylserine or DL-O-serine phosphate, belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Serine proteases are a common type of protease. DL-O-Phosphoserine exists in all living species, ranging from bacteria to humans. Serine is one of three amino acid residues that are commonly phosphorylated by kinases during cell signalling in eukaryotes. It is a normal metabolite found in human biofluids. (PMID 7693088, 7688003) DL-O-Phosphoserine, a normal metabolite in human biofluid, is an ester of serine and phosphoric acid.
(2R,3Z)-Phycocyanobilin
4alpha-Phorbol
alpha-amanitin
D004791 - Enzyme Inhibitors > D019384 - Nucleic Acid Synthesis Inhibitors D009676 - Noxae > D011042 - Poisons > D009183 - Mycotoxins D009676 - Noxae > D011042 - Poisons > D000546 - Amanitins
Carmofur
L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01B - Antimetabolites > L01BC - Pyrimidine analogues C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C272 - Antimetabolite D000970 - Antineoplastic Agents Carmofur (HCFU) is a rat recombinant acid ceramidase inhibitor with an IC50 of 29 nM. Carmofur is also a protease inhibitor of SARS-CoV-2 main protease (Mpro), fatty acid amide hydrolase (FAAH) and N-acylethanolamine acid amidase (NAAA). Carmofur has anti-cancer, anti-inflammatory and anti-virus activities, and can be used for the study of COVID-19 and acute lung injury (ALI)[1][2][3].
Spinosterol
Spinosterol, also known as spinasterol, (3beta,5alpha,22e,24r)-isomer, belongs to stigmastanes and derivatives class of compounds. Those are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. Thus, spinosterol is considered to be a sterol lipid molecule. Spinosterol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Spinosterol can be found in wild celery, which makes spinosterol a potential biomarker for the consumption of this food product. α-Spinasterol, isolated from Melandrium firmum, has antibacterial activity[1]. α-Spinasterol is a transient receptor potential vanilloid 1 (TRPV1) antagonist, has anti-inflammatory, antidepressant, antioxidant and antinociceptive effects. α-Spinasterol inhibits COX-1 andCOX-2 activities with IC50 values of 16.17 μM and 7.76 μM, respectively[2]. α-Spinasterol, isolated from Melandrium firmum, has antibacterial activity[1]. α-Spinasterol is a transient receptor potential vanilloid 1 (TRPV1) antagonist, has anti-inflammatory, antidepressant, antioxidant and antinociceptive effects. α-Spinasterol inhibits COX-1 andCOX-2 activities with IC50 values of 16.17 μM and 7.76 μM, respectively[2].
Gibberellin A20
Gibberellin a20 is a member of the class of compounds known as c19-gibberellin 6-carboxylic acids. C19-gibberellin 6-carboxylic acids are c19-gibberellins with a carboxyl group at the 6-position. Gibberellin a20 is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Gibberellin a20 can be found in a number of food items such as soursop, nopal, breadnut tree seed, and red huckleberry, which makes gibberellin a20 a potential biomarker for the consumption of these food products.
C10:0
D000890 - Anti-Infective Agents > D000935 - Antifungal Agents Decanoic acid, a component of medium chain triclycerides, is a brain-penetrant and non-competitive inhibitor of AMPA receptor. Decanoic acid has antiseizure effects[1][2][3]. Decanoic acid, a component of medium chain triclycerides, is a brain-penetrant and non-competitive inhibitor of AMPA receptor. Decanoic acid has antiseizure effects[1][2][3]. Decanoic acid, a component of medium chain triclycerides, is a brain-penetrant and non-competitive inhibitor of AMPA receptor. Decanoic acid has antiseizure effects[1][2][3].
Anisodamine
6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate is a natural product found in Hyoscyamus niger with data available. D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D010276 - Parasympatholytics D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D000322 - Adrenergic Agonists D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents D005765 - Gastrointestinal Agents > D000897 - Anti-Ulcer Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents D000975 - Antioxidants > D016166 - Free Radical Scavengers D020011 - Protective Agents > D000975 - Antioxidants D000893 - Anti-Inflammatory Agents D018501 - Antirheumatic Agents Anisodamine has been investigated for the treatment of Intestinal Diseases. 6-Hydroxyhyoscyamine is a natural product found in Duboisia myoporoides, Anisodus tanguticus, and Hyoscyamus albus with data available. Anisodamine (6-Hydroxyhyoscyamine), a belladonna alkaloid, is a non-subtype-selective muscarinic, and also a nicotinic cholinoceptor antagonist. Anisodamine employs in traditional Chinese medicine for many ailments, mainly to improve the microcirculation in states of shock, and also in organophosphate poisoning[1][2]. Anisodamine (6-Hydroxyhyoscyamine), a belladonna alkaloid, is a non-subtype-selective muscarinic, and also a nicotinic cholinoceptor antagonist. Anisodamine employs in traditional Chinese medicine for many ailments, mainly to improve the microcirculation in states of shock, and also in organophosphate poisoning[1][2]. Racanisodamine is one of the racemic isomers of anisodamine, resembles anisodamine in pharmacological effect. Racanisodamine is a non-selective muscarinic antagonist, used as a component of eye drops for myopic control[1]. Racanisodamine is one of the racemic isomers of anisodamine, resembles anisodamine in pharmacological effect. Racanisodamine is a non-selective muscarinic antagonist, used as a component of eye drops for myopic control[1]. Racanisodamine is one of the racemic isomers of anisodamine, resembles anisodamine in pharmacological effect. Racanisodamine is a non-selective muscarinic antagonist, used as a component of eye drops for myopic control[1].
Baccatin_III
Baccatin III is a tetracyclic diterpenoid isolated from plant species of the genus Taxus. It has a role as a plant metabolite. It is a tetracyclic diterpenoid, an acetate ester and a benzoate ester. It derives from a hydride of a taxane. Baccatin III is a natural product found in Corylus avellana, Taxus wallichiana, and other organisms with data available. Baccatin III is a compound obtained from the needles of the Taxus baccata tree that is used as a precursor of paclitaxel. C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C273 - Antimitotic Agent A tetracyclic diterpenoid isolated from plant species of the genus Taxus. Baccatin III is a natural product isolated from Pacific yew tree and related species. Baccatin III reduces tumor progression by inhibiting the accumulation and suppressive function of MDSCs[1]. Baccatin III is a natural product isolated from Pacific yew tree and related species. Baccatin III reduces tumor progression by inhibiting the accumulation and suppressive function of MDSCs[1].
Xanthoxylin
obtained from Zanthoxylum piperitum (Japanese pepper tree) and Sapium sebiferum (Chinese tallowtree). Xanthoxylin is found in many foods, some of which are herbs and spices, german camomile, fats and oils, and pomegranate. Xanthoxylin is a carboxylic ester. It is functionally related to a phloroglucinol. Xanthoxylin is a natural product found in Euphorbia portulacoides, Pulicaria incisa, and other organisms with data available. Xanthoxylin is found in fats and oils. Xanthoxylin is obtained from Zanthoxylum piperitum (Japanese pepper tree) and Sapium sebiferum (Chinese tallowtree Xanthoxylin (Xanthoxyline) is isolated from Zanthoxylum simulans. Xanthoxylin (Xanthoxyline) has antifungal and antispasmodic activities[1][2]. Xanthoxylin (Xanthoxyline) is isolated from Zanthoxylum simulans. Xanthoxylin (Xanthoxyline) has antifungal and antispasmodic activities[1][2].
Tiglic acid
A 2-methylbut-2-enoic acid having its double bond in trans-configuration. Tiglic acid is a monocarboxylic unsaturated organic acid found in croton oil and in several other natural products. Tiglic aci has a role as a plant metabolite[1]. Tiglic acid is a monocarboxylic unsaturated organic acid found in croton oil and in several other natural products. Tiglic aci has a role as a plant metabolite[1].
Maleic Acid
D004791 - Enzyme Inhibitors Maleic Acid is a Glutamate Decarboxylase (GAD) inhibitor of E. coli and L. monocytogenes. Maleic Acid is a Glutamate Decarboxylase (GAD) inhibitor of E. coli and L. monocytogenes.
Methylmalonic acid
A dicarboxylic acid that is malonic acid in which one of the methylene hydrogens is substituted by a methyl group. Methylmalonic acid (Methylmalonate) is an indicator of Vitamin B-12 deficiency in cancer. Methylmalonic acid (Methylmalonate) is an indicator of Vitamin B-12 deficiency in cancer.
sulfurein
Sulfuretin is a member of 1-benzofurans. Sulfuretin is a natural product found in Calanticaria bicolor, Dipteryx lacunifera, and other organisms with data available. Sulfuretin inhibits the inflammatory response by suppressing the NF-κB pathway. Sulfuretin can be used for the research of allergic airway inflammation. Sulfuretin reduces oxidative stress, platelet aggregation, and mutagenesis[1]. Sulfuretin is a competitive and potent inhibitor of monophenolase and diphenolase activities with the IC50 of 13.64 μM[2]. Sulfuretin inhibits the inflammatory response by suppressing the NF-κB pathway. Sulfuretin can be used for the research of allergic airway inflammation. Sulfuretin reduces oxidative stress, platelet aggregation, and mutagenesis[1]. Sulfuretin is a competitive and potent inhibitor of monophenolase and diphenolase activities with the IC50 of 13.64 μM[2].
Rhamnose
Rhamnose (L-Rhamnose) is a monosaccharide found in plants and bacteria. Rhamnose-conjugated immunogens is used in immunotherapies[1]. Rhamnose crosses the epithelia via the transcellular pathway and acts as a marker of intestinal absorption[2]. Rhamnose (L-Rhamnose) is a monosaccharide found in plants and bacteria. Rhamnose-conjugated immunogens is used in immunotherapies[1]. Rhamnose crosses the epithelia via the transcellular pathway and acts as a marker of intestinal absorption[2].
7,8-Dihydroxyflavone
7,8-Dihydroxyflavone is a potent and selective TrkB agonist that mimics the physiological actions of Brain-derived neurotrophic factor (BDNF). Displays therapeutic efficacy toward various neurological diseases[1]. 7,8-Dihydroxyflavone is a potent and selective TrkB agonist that mimics the physiological actions of Brain-derived neurotrophic factor (BDNF). Displays therapeutic efficacy toward various neurological diseases[1].
11b,21-Dihydroxy-5b-pregnane-3,20-dione
11beta,21-Dihydroxy-5beta-pregnane-3,20-dione is an intermediate in C21-Steroid hormone metabolism. 11beta,21-Dihydroxy-5beta-pregnane-3,20-dione is the 3rd to last step in the synthesis of 3alpha,20alpha,21-Trihydroxy-5beta-pregnane-11-one and is converted from Corticosterone via the enzyme 3-oxo-5beta-steroid 4-dehydrogenase (EC 1.3.99.6). It is then converted to Tetrahydrocorticosterone via the enzyme 3-alpha-hydroxysteroid dehydrogenase (EC 1.1.1.50). [HMDB] 11beta,21-Dihydroxy-5beta-pregnane-3,20-dione is an intermediate in C21-Steroid hormone metabolism. 11beta,21-Dihydroxy-5beta-pregnane-3,20-dione is the 3rd to last step in the synthesis of 3alpha,20alpha,21-Trihydroxy-5beta-pregnane-11-one and is converted from Corticosterone via the enzyme 3-oxo-5beta-steroid 4-dehydrogenase (EC 1.3.99.6). It is then converted to Tetrahydrocorticosterone via the enzyme 3-alpha-hydroxysteroid dehydrogenase (EC 1.1.1.50).
Capsanthin
Capsanthin is a carotenone. It has a role as a plant metabolite. Capsanthin is a natural product found in Capsicum annuum, Lilium lancifolium, and Gallus gallus with data available. See also: Red Pepper (part of). D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids
Norathyriol
Norathyriol is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3, 6 and 7. Isolated from Garcinia mangostana and Maclura pomifera, it exhibits inhibitory activity against protein kinase C. It has a role as an antineoplastic agent, an EC 2.7.11.13 (protein kinase C) inhibitor and a plant metabolite. It is a member of xanthones and a polyphenol. Norathyriol is a natural product found in Hypericum aucheri, Hypericum elegans, and other organisms with data available. A member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3, 6 and 7. Isolated from Garcinia mangostana and Maclura pomifera, it exhibits inhibitory activity against protein kinase C.
Phaseolin_(pterocarpan)
Phaseolin is a natural product found in Erythrina abyssinica, Erythrina suberosa, and other organisms with data available.
Bisphenol_F
Bisphenol F is a bisphenol that is methane in which two of the hydrogens have been replaced by 4-hydroxyphenyl groups. It has a role as an environmental food contaminant and a xenoestrogen. It is a diarylmethane and a bisphenol. 4,4-Methylenediphenol is a natural product found in Galeola faberi, Xanthium strumarium, and other organisms with data available. 4,4'-Dihydroxydiphenylmethane is a phenolic derivative with antioxidant activities[1]. 4,4'-Dihydroxydiphenylmethane is a phenolic derivative with antioxidant activities[1].
fenfluramine
A - Alimentary tract and metabolism > A08 - Antiobesity preparations, excl. diet products > A08A - Antiobesity preparations, excl. diet products > A08AA - Centrally acting antiobesity products D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D017367 - Selective Serotonin Reuptake Inhibitors D018377 - Neurotransmitter Agents > D014179 - Neurotransmitter Uptake Inhibitors N - Nervous system > N03 - Antiepileptics > N03A - Antiepileptics C78272 - Agent Affecting Nervous System > C29728 - Anorexiant D049990 - Membrane Transport Modulators CONFIDENCE Parent Substance with Reference Standard (Level 1); INTERNAL_ID 600 CONFIDENCE standard compound; INTERNAL_ID 2248
ketorolac
M - Musculo-skeletal system > M01 - Antiinflammatory and antirheumatic products > M01A - Antiinflammatory and antirheumatic products, non-steroids > M01AB - Acetic acid derivatives and related substances S - Sensory organs > S01 - Ophthalmologicals > S01B - Antiinflammatory agents > S01BC - Antiinflammatory agents, non-steroids D018501 - Antirheumatic Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D016861 - Cyclooxygenase Inhibitors C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics C471 - Enzyme Inhibitor > C1323 - Cyclooxygenase Inhibitor D000893 - Anti-Inflammatory Agents D004791 - Enzyme Inhibitors This spectrum was obtained at The Multidisciplinary Research Laboratory at Antenor Orrego Private University, Trujillo, La Libertad, Peru.The sample was obtained from a pharmacy.; The sample was dissolved in 1:1 acetonitrile:water and passed through a ACQUITY UPLC BEH C18 1.7um column at 0.6 mL/min in ramp of MPA: 0.1\\% Formic Acid in water; MPB: 0.1\\% Formic Acid in Acetonitrile; Contact us: http://www.upao.edu.pe/labinm/
naltrexone
N - Nervous system > N07 - Other nervous system drugs > N07B - Drugs used in addictive disorders > N07BB - Drugs used in alcohol dependence D002492 - Central Nervous System Depressants > D009294 - Narcotics > D053610 - Opiate Alkaloids COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D009292 - Narcotic Antagonists D002491 - Central Nervous System Agents > D000427 - Alcohol Deterrents C78272 - Agent Affecting Nervous System > C681 - Opiate Antagonist Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
TETRAMISOLE
C308 - Immunotherapeutic Agent > C210 - Immunoadjuvant > C2141 - Chemo Immunostimulant Adjuvant C2140 - Adjuvant
Rosin
relative retention time with respect to 9-anthracene Carboxylic Acid is 1.566 D006401 - Hematologic Agents > D005343 - Fibrinolytic Agents D000975 - Antioxidants > D016166 - Free Radical Scavengers D020011 - Protective Agents > D000975 - Antioxidants D050299 - Fibrin Modulating Agents D002317 - Cardiovascular Agents relative retention time with respect to 9-anthracene Carboxylic Acid is 1.569 relative retention time with respect to 9-anthracene Carboxylic Acid is 1.570 relative retention time with respect to 9-anthracene Carboxylic Acid is 1.573 Abietic acid, a diterpene isolated from Colophony, possesses antiproliferative, antibacterial, and anti-obesity properties. Abietic acid inhibits lipoxygenase activity for allergy treatment[1][2]. Abietic acid, a diterpene isolated from Colophony, possesses antiproliferative, antibacterial, and anti-obesity properties. Abietic acid inhibits lipoxygenase activity for allergy treatment[1][2].
aminoglutethimide
L - Antineoplastic and immunomodulating agents > L02 - Endocrine therapy > L02B - Hormone antagonists and related agents > L02BG - Aromatase inhibitors D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D065088 - Steroid Synthesis Inhibitors D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D004965 - Estrogen Antagonists C274 - Antineoplastic Agent > C2189 - Signal Transduction Inhibitor > C129824 - Antineoplastic Protein Inhibitor D004791 - Enzyme Inhibitors > D065088 - Steroid Synthesis Inhibitors > D047072 - Aromatase Inhibitors C274 - Antineoplastic Agent > C129818 - Antineoplastic Hormonal/Endocrine Agent > C481 - Antiestrogen C274 - Antineoplastic Agent > C163758 - Targeted Therapy Agent > C1740 - Aromatase Inhibitor C147908 - Hormone Therapy Agent > C547 - Hormone Antagonist > C2355 - Anti-Adrenal C471 - Enzyme Inhibitor > C129825 - Antineoplastic Enzyme Inhibitor D000970 - Antineoplastic Agents
chromomycin a3
D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D049408 - Luminescent Agents D000970 - Antineoplastic Agents > D000903 - Antibiotics, Antineoplastic > D002865 - Chromomycins D004791 - Enzyme Inhibitors > D019384 - Nucleic Acid Synthesis Inhibitors D004396 - Coloring Agents > D005456 - Fluorescent Dyes C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C259 - Antineoplastic Antibiotic C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C2842 - DNA Binding Agent
O-PHOSPHORYLETHANOLAMINE
Phosphorylethanolamine is an endogenous metabolite. Phosphorylethanolamine is an endogenous metabolite.
TRIETHANOLAMINE
D - Dermatologicals > D03 - Preparations for treatment of wounds and ulcers > D03A - Cicatrizants
PENTADECANOIC ACID
A straight-chain saturated fatty acid containing fifteen-carbon atoms. Pentadecylic acid is a saturated fatty acid with a 15-carbon backbone. Pentadecylic acid is a saturated fatty acid with a 15-carbon backbone.
Tridecylic acid
A C13 straight-chain saturated fatty acid. Tridecanoic acid (N-Tridecanoic acid), a 13-carbon medium-chain saturated fatty acid, can serve as an antipersister and antibiofilm agent that may be applied to research bacterial infections. Tridecanoic acid inhibits Escherichia coli persistence and biofilm formation[1]. Tridecanoic acid (N-Tridecanoic acid), a 13-carbon medium-chain saturated fatty acid, can serve as an antipersister and antibiofilm agent that may be applied to research bacterial infections. Tridecanoic acid inhibits Escherichia coli persistence and biofilm formation[1].
stearic acid
Stearic acid is a long chain dietary saturated fatty acid which exists in many animal and vegetable fats and oils. Stearic acid is a long chain dietary saturated fatty acid which exists in many animal and vegetable fats and oils.
DIETHYL PHTHALATE
Same as: D03804 CONFIDENCE standard compound; INTERNAL_ID 1014; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4163; ORIGINAL_PRECURSOR_SCAN_NO 4159 CONFIDENCE standard compound; INTERNAL_ID 1014; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4172; ORIGINAL_PRECURSOR_SCAN_NO 4171 CONFIDENCE standard compound; INTERNAL_ID 1014; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4139; ORIGINAL_PRECURSOR_SCAN_NO 4136 CONFIDENCE standard compound; INTERNAL_ID 1014; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4166; ORIGINAL_PRECURSOR_SCAN_NO 4161 CONFIDENCE standard compound; INTERNAL_ID 1014; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3826; ORIGINAL_PRECURSOR_SCAN_NO 3822 CONFIDENCE standard compound; INTERNAL_ID 1014; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4186; ORIGINAL_PRECURSOR_SCAN_NO 4185 CONFIDENCE standard compound; INTERNAL_ID 1014; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8711; ORIGINAL_PRECURSOR_SCAN_NO 8708 CONFIDENCE standard compound; INTERNAL_ID 1014; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8697; ORIGINAL_PRECURSOR_SCAN_NO 8692 CONFIDENCE standard compound; INTERNAL_ID 1014; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8731; ORIGINAL_PRECURSOR_SCAN_NO 8728 CONFIDENCE standard compound; INTERNAL_ID 1014; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8759; ORIGINAL_PRECURSOR_SCAN_NO 8755 CONFIDENCE standard compound; INTERNAL_ID 1014; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8651; ORIGINAL_PRECURSOR_SCAN_NO 8648 CONFIDENCE standard compound; INTERNAL_ID 1014; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8671; ORIGINAL_PRECURSOR_SCAN_NO 8667 CONFIDENCE standard compound; INTERNAL_ID 8353
hexachlorophene
D - Dermatologicals > D08 - Antiseptics and disinfectants > D08A - Antiseptics and disinfectants > D08AE - Phenol and derivatives C254 - Anti-Infective Agent > C28394 - Topical Anti-Infective Agent D000890 - Anti-Infective Agents CONFIDENCE Identification confirmed with Reference Standard (Level 1); Source 402_8423_MSMS.txt
Fenobucarb
C471 - Enzyme Inhibitor > C47792 - Acetylcholinesterase Inhibitor
methamidophos
C471 - Enzyme Inhibitor > C47792 - Acetylcholinesterase Inhibitor D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals
3-ketoadipate
An oxo dicarboxylic acid consisting of adipic acid having a single oxo group at the 3-position.
Capric acid
D000890 - Anti-Infective Agents > D000935 - Antifungal Agents A C10, straight-chain saturated fatty acid. Decanoic acid, a component of medium chain triclycerides, is a brain-penetrant and non-competitive inhibitor of AMPA receptor. Decanoic acid has antiseizure effects[1][2][3]. Decanoic acid, a component of medium chain triclycerides, is a brain-penetrant and non-competitive inhibitor of AMPA receptor. Decanoic acid has antiseizure effects[1][2][3]. Decanoic acid, a component of medium chain triclycerides, is a brain-penetrant and non-competitive inhibitor of AMPA receptor. Decanoic acid has antiseizure effects[1][2][3].
Lauric acid
Lauric acid, systematically dodecanoic acid, is a saturated fatty acid with a 12-carbon atom chain, thus having many properties of medium-chain fatty acids.[6] It is a bright white, powdery solid with a faint odor of bay oil or soap. The salts and esters of lauric acid are known as laurates. Lauric acid, as a component of triglycerides, comprises about half of the fatty-acid content in coconut milk, coconut oil, laurel oil, and palm kernel oil (not to be confused with palm oil),[10][11] Otherwise, it is relatively uncommon. It is also found in human breast milk (6.2\\\\% of total fat), cow's milk (2.9\\\\%), and goat's milk (3.1\\\\%). Lauric acid. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=143-07-7 (retrieved 2024-07-01) (CAS RN: 143-07-7). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). Lauric acid is a middle chain-free fatty acid with strong bactericidal properties. The EC50s for P. acnes, S.aureus, S. epidermidis, are 2, 6, 4 μg/mL, respectively. Lauric acid is a middle chain-free fatty acid with strong bactericidal properties. The EC50s for P. acnes, S.aureus, S. epidermidis, are 2, 6, 4 μg/mL, respectively.
1-propanol
D - Dermatologicals > D08 - Antiseptics and disinfectants > D08A - Antiseptics and disinfectants C - Cardiovascular system > C10 - Lipid modifying agents > C10A - Lipid modifying agents, plain
Spermine
A polyazaalkane that is tetradecane in which the carbons at positions 1, 5, 10 and 14 are replaced by nitrogens. Spermine has broad actions on cellular metabolism. Spermine (NSC 268508) functions directly as a free radical scabenger to protect DNA from free radical attack. Spermine has antiviral effects. Spermine (NSC 268508) functions directly as a free radical scabenger to protect DNA from free radical attack. Spermine has antiviral effects.
Spermidine
COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials A triamine that is the 1,5,10-triaza derivative of decane. Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Spermidine, also known as N-(3-aminopropyl)-1,4-butane-diamine or 1,5,10-triazadecane, is a member of the class of compounds known as dialkylamines. Dialkylamines are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen. Spermidine is soluble (in water) and a very strong basic compound (based on its pKa). Spermidine can be found in radish, which makes spermidine a potential biomarker for the consumption of this food product. Spermidine can be found primarily in most biofluids, including urine, blood, saliva, and feces, as well as throughout most human tissues. Spermidine exists in all living organisms, ranging from bacteria to humans. In humans, spermidine is involved in a couple of metabolic pathways, which include methionine metabolism and spermidine and spermine biosynthesis. Spermidine is also involved in several metabolic disorders, some of which include homocystinuria-megaloblastic anemia due to defect in cobalamin metabolism, cblg complementation type, methionine adenosyltransferase deficiency, s-adenosylhomocysteine (SAH) hydrolase deficiency, and hypermethioninemia. Spermidine is a non-carcinogenic (not listed by IARC) potentially toxic compound. Spermidine is a polyamine compound (C 7H 19N 3) found in ribosomes and living tissues, and having various metabolic functions within organisms. It was originally isolated from semen . As a uremic toxin, this compound can cause uremic syndrome. Uremic syndrome may affect any part of the body and can cause nausea, vomiting, loss of appetite, and weight loss. It can also cause changes in mental status, such as confusion, reduced awareness, agitation, psychosis, seizures, and coma. Abnormal bleeding, such as bleeding spontaneously or profusely from a very minor injury can also occur. Heart problems, such as an irregular heartbeat, inflammation in the sac that surrounds the heart (pericarditis), and increased pressure on the heart can be seen in patients with uremic syndrome. Shortness of breath from fluid buildup in the space between the lungs and the chest wall (pleural effusion) can also be present (T3DB). Spermidine maintains cell membrane stability, increases antioxidant enzymes activities, improving photosystem II (PSII), and relevant gene expression. Spermidine significantly decreases the H2O2 and O2.- contents[1]. Spermidine maintains cell membrane stability, increases antioxidant enzymes activities, improving photosystem II (PSII), and relevant gene expression. Spermidine significantly decreases the H2O2 and O2.- contents[1].
Diaminopimelic acid
2,6-Diaminoheptanedioic acid is an endogenous metabolite.
chlorpheniramine
R - Respiratory system > R06 - Antihistamines for systemic use > R06A - Antihistamines for systemic use > R06AB - Substituted alkylamines D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D006633 - Histamine Antagonists C308 - Immunotherapeutic Agent > C29578 - Histamine-1 Receptor Antagonist D003879 - Dermatologic Agents > D000982 - Antipruritics D018926 - Anti-Allergic Agents
2,6-Diaminopimelic acid
The amino dicarboxylic acid that is heptanedioic acid with amino substituents at C-2 and C-6. MS2 deconvoluted using MS2Dec from all ion fragmentation data, MetaboLights identifier MTBLS1040; GMKMEZVLHJARHF-UHFFFAOYSA-N_STSL_0247_26-diaminopimelic_acid_4000fmol_190413_S2_LC02MS02_053; Spectrum acquired as described in Naz et al 2017 PMID 28641411. Preparation and submission to MassBank of North America by Chaleckis R. and Tada I. MS2 deconvoluted using CorrDec from all ion fragmentation data, MetaboLights identifier MTBLS1040; Spectrum acquired as described in Naz et al 2017 PMID 28641411. Preparation and submission to MassBank of North America by Chaleckis R. and Tada I. 2,6-Diaminoheptanedioic acid is an endogenous metabolite.
4-nitrocatechol
A member of the class of catechols that is benzene-1,2-diol substituted by a nitro group at position 4.It is the by-product of the hydroxylation of p-nitrophenol. 4-Nitrocatechol is a potent lipoxygenase inhibitor[1]. 4-Nitrocatechol is a potent lipoxygenase inhibitor[1].
(2-Aminoethyl)phosphonic acid
A phosphonic acid in which the hydrogen attached to the phosphorus of phosphonic acid is substituted by a 2-aminoethyl group. (2-Aminoethyl)phosphonic acid is an endogenous metabolite.
NAE 16:0
D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D063385 - Cannabinoid Receptor Modulators D018377 - Neurotransmitter Agents > D063385 - Cannabinoid Receptor Modulators > D063386 - Cannabinoid Receptor Agonists C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D000890 - Anti-Infective Agents > D000998 - Antiviral Agents CONFIDENCE standard compound; INTERNAL_ID 42 D000893 - Anti-Inflammatory Agents D018501 - Antirheumatic Agents Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Palmitoylethanolamide (Palmidrol) is an active endogenous compound which can used for preventing virus infection of the respiratory tract.
FA 18:3
CONFIDENCE standard compound; INTERNAL_ID 143 COVID info from WikiPathways D - Dermatologicals Same as: D07213 Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Gamma-linolenic acid (γ-Linolenic acid) is an omega-6 (n-6), 18 carbon (18C-) polyunsaturated fatty acid (PUFA) extracted from Perilla frutescens. Gamma-linolenic acid supplements could restore needed PUFAs and mitigate the disease[1]. Gamma-linolenic acid (γ-Linolenic acid) is an omega-6 (n-6), 18 carbon (18C-) polyunsaturated fatty acid (PUFA) extracted from Perilla frutescens. Gamma-linolenic acid supplements could restore needed PUFAs and mitigate the disease[1]. α-Linolenic acid, isolated from Perilla frutescens, is an essential fatty acid that cannot be synthesized by humans. α-Linolenic acid can affect the process of thrombotic through the modulation of PI3K/Akt signaling. α-Linolenic acid possess the anti-arrhythmic properties and is related to cardiovascular disease and cancer[1]. α-Linolenic acid, isolated from Perilla frutescens, is an essential fatty acid that cannot be synthesized by humans. α-Linolenic acid can affect the process of thrombotic through the modulation of PI3K/Akt signaling. α-Linolenic acid possess the anti-arrhythmic properties and is related to cardiovascular disease and cancer[1]. α-Linolenic acid, isolated from Perilla frutescens, is an essential fatty acid that cannot be synthesized by humans. α-Linolenic acid can affect the process of thrombotic through the modulation of PI3K/Akt signaling. α-Linolenic acid possess the anti-arrhythmic properties and is related to cardiovascular disease and cancer[1].
C18:0
CONFIDENCE standard compound; INTERNAL_ID 243 Stearic acid is a long chain dietary saturated fatty acid which exists in many animal and vegetable fats and oils. Stearic acid is a long chain dietary saturated fatty acid which exists in many animal and vegetable fats and oils.
phenindione
B - Blood and blood forming organs > B01 - Antithrombotic agents > B01A - Antithrombotic agents > B01AA - Vitamin k antagonists C78275 - Agent Affecting Blood or Body Fluid > C263 - Anticoagulant Agent D006401 - Hematologic Agents > D000925 - Anticoagulants
vigabatrin
N - Nervous system > N03 - Antiepileptics > N03A - Antiepileptics > N03AG - Fatty acid derivatives C78272 - Agent Affecting Nervous System > C264 - Anticonvulsant Agent D002491 - Central Nervous System Agents > D000927 - Anticonvulsants D018377 - Neurotransmitter Agents > D018682 - GABA Agents D004791 - Enzyme Inhibitors Vigabatrin (γ-Vinyl-GABA), an inhibitory neurotransmitter GABA vinyl-derivative, is an orally active and irreversible GABA transaminase inhibitor. Vigabatrin is an antiepileptic agent, which acts by increasing GABA levels in the brain by inhibiting the catabolism of GABA by GABA transaminase[1][2][3].
Betamethasone
A - Alimentary tract and metabolism > A07 - Antidiarrheals, intestinal antiinflammatory/antiinfective agents > A07E - Intestinal antiinflammatory agents > A07EA - Corticosteroids acting locally H - Systemic hormonal preparations, excl. sex hormones and insulins > H02 - Corticosteroids for systemic use > H02A - Corticosteroids for systemic use, plain > H02AB - Glucocorticoids S - Sensory organs > S01 - Ophthalmologicals > S01C - Antiinflammatory agents and antiinfectives in combination > S01CB - Corticosteroids/antiinfectives/mydriatics in combination D - Dermatologicals > D07 - Corticosteroids, dermatological preparations > D07X - Corticosteroids, other combinations > D07XC - Corticosteroids, potent, other combinations R - Respiratory system > R03 - Drugs for obstructive airway diseases > R03B - Other drugs for obstructive airway diseases, inhalants > R03BA - Glucocorticoids C - Cardiovascular system > C05 - Vasoprotectives > C05A - Agents for treatment of hemorrhoids and anal fissures for topical use > C05AA - Corticosteroids D - Dermatologicals > D07 - Corticosteroids, dermatological preparations > D07A - Corticosteroids, plain > D07AC - Corticosteroids, potent (group iii) R - Respiratory system > R01 - Nasal preparations > R01A - Decongestants and other nasal preparations for topical use > R01AD - Corticosteroids S - Sensory organs > S03 - Ophthalmological and otological preparations > S03B - Corticosteroids > S03BA - Corticosteroids D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D005938 - Glucocorticoids S - Sensory organs > S01 - Ophthalmologicals > S01B - Antiinflammatory agents > S01BA - Corticosteroids, plain C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C308 - Immunotherapeutic Agent > C574 - Immunosuppressant > C211 - Therapeutic Corticosteroid S - Sensory organs > S02 - Otologicals > S02B - Corticosteroids > S02BA - Corticosteroids D019141 - Respiratory System Agents > D018927 - Anti-Asthmatic Agents D000893 - Anti-Inflammatory Agents
thioguanine
L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01B - Antimetabolites > L01BB - Purine analogues C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C272 - Antimetabolite C471 - Enzyme Inhibitor > C2254 - Amidophosphoribosyltransferase Inhibitor D009676 - Noxae > D000963 - Antimetabolites D000970 - Antineoplastic Agents 6-Thioguanine (Thioguanine; 2-Amino-6-purinethiol) is an anti-leukemia and immunosuppressant agent, acts as an inhibitor of SARS and MERS coronavirus papain-like proteases (PLpros) and also potently inhibits USP2 activity, with IC50s of 25 μM and 40 μM for Plpros and recombinant human USP2, respectively.
hydroxyzine
N - Nervous system > N05 - Psycholeptics > N05B - Anxiolytics > N05BB - Diphenylmethane derivatives D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D006633 - Histamine Antagonists C308 - Immunotherapeutic Agent > C29578 - Histamine-1 Receptor Antagonist D003879 - Dermatologic Agents > D000982 - Antipruritics Hydroxyzine, a benzodiazepine antihistamine agent, acts as an orally active histamine?H1-receptor and serotonin antagonist. Hydroxyzine has anxiolytic effect and can be used for the research of generalised anxiety disorder[1].
ectoine
C26170 - Protective Agent Ectoine is a natural cell protectant, an amino acid derivate produced by bacteria living under extremely harsh environmental conditions. Ectoine serves as an osmoregulatory compatible solute, increasing the hydration of the skin surface and stabilizing lipid layers, which is useful in skincare. Ectoine demonstrates a good safety profile for the treatment of allergic rhinitis[1][2].
Dibutylhydroxytoluene
D020011 - Protective Agents > D000975 - Antioxidants C26170 - Protective Agent > C275 - Antioxidant CONFIDENCE standard compound; INTERNAL_ID 2454 Butylated hydroxytoluene is an antioxidant widely used in foods and in food-related products[1]. Butylated hydroxytoluene is a Ferroptosis inhibitor[2].
2,3-cyclic AMP
Adenosine 2,3-cyclic phosphate is part of the purine metabolism pathway. In this pathway, 2,3-cyclic AMP is reversibly converted to 3-AMP via the enzyme 2,3-cyclic-nucleotide 2-phosphodiesterase (EC 3.1.4.16). (KEGG) [HMDB]
Ligla
COVID info from WikiPathways D - Dermatologicals Same as: D07213 Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Gamma-linolenic acid (γ-Linolenic acid) is an omega-6 (n-6), 18 carbon (18C-) polyunsaturated fatty acid (PUFA) extracted from Perilla frutescens. Gamma-linolenic acid supplements could restore needed PUFAs and mitigate the disease[1]. Gamma-linolenic acid (γ-Linolenic acid) is an omega-6 (n-6), 18 carbon (18C-) polyunsaturated fatty acid (PUFA) extracted from Perilla frutescens. Gamma-linolenic acid supplements could restore needed PUFAs and mitigate the disease[1].
phenolphthalein
A - Alimentary tract and metabolism > A06 - Drugs for constipation > A06A - Drugs for constipation > A06AB - Contact laxatives D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D010635 - Phenolphthaleins CONFIDENCE standard compound; INTERNAL_ID 173; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3720; ORIGINAL_PRECURSOR_SCAN_NO 3717 CONFIDENCE standard compound; INTERNAL_ID 173; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3689; ORIGINAL_PRECURSOR_SCAN_NO 3687 CONFIDENCE standard compound; INTERNAL_ID 173; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3685; ORIGINAL_PRECURSOR_SCAN_NO 3683 CONFIDENCE standard compound; INTERNAL_ID 173; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3891; ORIGINAL_PRECURSOR_SCAN_NO 3888 CONFIDENCE standard compound; INTERNAL_ID 173; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3687; ORIGINAL_PRECURSOR_SCAN_NO 3684 CONFIDENCE standard compound; INTERNAL_ID 173; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3922; ORIGINAL_PRECURSOR_SCAN_NO 3920 CONFIDENCE standard compound; INTERNAL_ID 173; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8029; ORIGINAL_PRECURSOR_SCAN_NO 8028 CONFIDENCE standard compound; INTERNAL_ID 173; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8044; ORIGINAL_PRECURSOR_SCAN_NO 8041 CONFIDENCE standard compound; INTERNAL_ID 173; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8074; ORIGINAL_PRECURSOR_SCAN_NO 8072 CONFIDENCE standard compound; INTERNAL_ID 173; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8093; ORIGINAL_PRECURSOR_SCAN_NO 8092 CONFIDENCE standard compound; INTERNAL_ID 173; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8106; ORIGINAL_PRECURSOR_SCAN_NO 8104 CONFIDENCE standard compound; INTERNAL_ID 173; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8082; ORIGINAL_PRECURSOR_SCAN_NO 8078
N-Acetyl-D-tryptophan
D004791 - Enzyme Inhibitors > D011480 - Protease Inhibitors
Butylated hydroxytoluene
D020011 - Protective Agents > D000975 - Antioxidants C26170 - Protective Agent > C275 - Antioxidant Butylated hydroxytoluene is an antioxidant widely used in foods and in food-related products[1]. Butylated hydroxytoluene is a Ferroptosis inhibitor[2].
Cephalexin
A semisynthetic first-generation cephalosporin antibiotic having methyl and beta-(2R)-2-amino-2-phenylacetamido groups at the 3- and 7- of the cephem skeleton, respectively. It is effective against both Gram-negative and Gram-positive organisms, and is used for treatment of infections of the skin, respiratory tract and urinary tract. J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01D - Other beta-lactam antibacterials > J01DB - First-generation cephalosporins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D002511 - Cephalosporins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D047090 - beta-Lactams D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007769 - Lactams C254 - Anti-Infective Agent > C258 - Antibiotic > C260 - Beta-Lactam Antibiotic
N-Acetyl-DL-tryptophan
D004791 - Enzyme Inhibitors > D011480 - Protease Inhibitors Ac-DL-Trp-OH is an endogenous metabolite. Ac-DL-Trp-OH is an endogenous metabolite.
CHOLESTERYL LINOLEATE
Cholesteryl linoleate is shown to be the major cholesteryl ester contained in LDL and atherosclerotic lesions.
borneol
Flavouring agent. (±)-Borneol is found in many foods, some of which are pot marjoram, pepper (spice), saffron, and german camomile. Constituent of Curcuma aromatica and other plants. (+)-Borneol is found in nutmeg, herbs and spices, and ginger. Isoborneol ((±)-Isoborneol) is a monoterpenoid alcohol present in the essential oils of numerous medicinal plants and has antioxidant and antiviral properties. Isoborneol is a potent inhibitor of herpes simplex virus type 1 (HSV-1)[1][2]. Isoborneol ((±)-Isoborneol) is a monoterpenoid alcohol present in the essential oils of numerous medicinal plants and has antioxidant and antiviral properties. Isoborneol is a potent inhibitor of herpes simplex virus type 1 (HSV-1)[1][2].
Rhodinal
Citronellal is a monoterpenea from the essential oils in various aromatic species of plants, with depressant, and antinociceptive properties. Citronellal attenuates mechanical nociception, mediated in part by the NO-cGMP-ATP-sensitive K? channel pathway[1][2]. Citronellal is a monoterpenea from the essential oils in various aromatic species of plants, with depressant, and antinociceptive properties. Citronellal attenuates mechanical nociception, mediated in part by the NO-cGMP-ATP-sensitive K? channel pathway[1][2].
C12:0
Lauric acid is a middle chain-free fatty acid with strong bactericidal properties. The EC50s for P. acnes, S.aureus, S. epidermidis, are 2, 6, 4 μg/mL, respectively. Lauric acid is a middle chain-free fatty acid with strong bactericidal properties. The EC50s for P. acnes, S.aureus, S. epidermidis, are 2, 6, 4 μg/mL, respectively.
C13:0
Tridecanoic acid (N-Tridecanoic acid), a 13-carbon medium-chain saturated fatty acid, can serve as an antipersister and antibiofilm agent that may be applied to research bacterial infections. Tridecanoic acid inhibits Escherichia coli persistence and biofilm formation[1]. Tridecanoic acid (N-Tridecanoic acid), a 13-carbon medium-chain saturated fatty acid, can serve as an antipersister and antibiofilm agent that may be applied to research bacterial infections. Tridecanoic acid inhibits Escherichia coli persistence and biofilm formation[1].
FAL 16:0
COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Hexadecanal (Palmitaldehyde) is a free fatty aldehyde present in animals[1]. Hexadecanal (Palmitaldehyde) is a free fatty aldehyde present in animals[1].
n-Dodecane
A straight-chain alkane with 12 carbon atoms. It has been isolated from the essential oils of various plants including Zingiber officinale (ginger). D009676 - Noxae > D002273 - Carcinogens
Lanosterin
A tetracyclic triterpenoid that is lanosta-8,24-diene substituted by a beta-hydroxy group at the 3beta position. It is the compound from which all steroids are derived. COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
Zymosterol
COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
Lathosterol
Lathosterol is a cholesterol-like molecule. Serum Lathosterol concentration is an indicator of whole-body cholesterol synthesis. Lathosterol is a cholesterol-like molecule. Serum Lathosterol concentration is an indicator of whole-body cholesterol synthesis.
spinasterol
α-Spinasterol, isolated from Melandrium firmum, has antibacterial activity[1]. α-Spinasterol is a transient receptor potential vanilloid 1 (TRPV1) antagonist, has anti-inflammatory, antidepressant, antioxidant and antinociceptive effects. α-Spinasterol inhibits COX-1 andCOX-2 activities with IC50 values of 16.17 μM and 7.76 μM, respectively[2]. α-Spinasterol, isolated from Melandrium firmum, has antibacterial activity[1]. α-Spinasterol is a transient receptor potential vanilloid 1 (TRPV1) antagonist, has anti-inflammatory, antidepressant, antioxidant and antinociceptive effects. α-Spinasterol inhibits COX-1 andCOX-2 activities with IC50 values of 16.17 μM and 7.76 μM, respectively[2].
ST 21:2;O3
A hydroxypregnenolone that is pregnenolone substituted by a alpha-hydroxy group at position 16. D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone 17a-Hydroxypregnenolone is a pregnane steroid. 17a-Hydroxypregnenolone is a prohormone in the formation of dehydroepiandrosterone (DHEA). 21-Hydroxypregnenolone is an essential intermediate in corticosterone synthesis.
ST 21:1;O4
D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones
gibberellin A29
A C19-gibberellin, initially identified in Pharbitis nil. It differs from gibberellin A1 in lacking a beta-OH at C-2 but possessing one at C-3 (gibbane numberings).
Capsorubin
D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids
Spirilloxanthin
D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids
Coenzyme Q9
D020011 - Protective Agents > D000975 - Antioxidants Coenzyme Q9 (Ubiquinone Q9), the major form of ubiquinone in rodents, is an amphipathic molecular component of the electron transport chain that functions as an endogenous antioxidant. Coenzyme Q9 attenuates the diabetes-induced decreases in antioxidant defense mechanisms. Coenzyme Q9 improves left ventricular performance and reduces myocardial infarct size and cardiomyocyte apoptosis[1][2]. Coenzyme Q9 (Ubiquinone Q9), the major form of ubiquinone in rodents, is an amphipathic molecular component of the electron transport chain that functions as an endogenous antioxidant. Coenzyme Q9 attenuates the diabetes-induced decreases in antioxidant defense mechanisms. Coenzyme Q9 improves left ventricular performance and reduces myocardial infarct size and cardiomyocyte apoptosis[1][2].
ISOPHORONE
A cyclic ketone, the structure of which is that of cyclohex-2-en-1-one substituted by methyl groups at positions 3, 5 and 5.
C-1297
Lauric acid is a middle chain-free fatty acid with strong bactericidal properties. The EC50s for P. acnes, S.aureus, S. epidermidis, are 2, 6, 4 μg/mL, respectively. Lauric acid is a middle chain-free fatty acid with strong bactericidal properties. The EC50s for P. acnes, S.aureus, S. epidermidis, are 2, 6, 4 μg/mL, respectively.
Vanicol
Stearic acid is a long chain dietary saturated fatty acid which exists in many animal and vegetable fats and oils. Stearic acid is a long chain dietary saturated fatty acid which exists in many animal and vegetable fats and oils.
Terpilene
α-Terpinene (Terpilene) is a monoterpene found in the essential oils of a large variety of foods and aromatic plants such as Mentha piperita. α-Terpinene is active against Trypanosoma evansi and has the potential for trypanosomosis treatment. α-Terpinene has antioxidant and antifungal properties[1][2][3][4]. α-Terpinene (Terpilene) is a monoterpene found in the essential oils of a large variety of foods and aromatic plants such as Mentha piperita. α-Terpinene is active against Trypanosoma evansi and has the potential for trypanosomosis treatment. α-Terpinene has antioxidant and antifungal properties[1][2][3][4].
LS-1213
D000890 - Anti-Infective Agents > D000935 - Antifungal Agents Decanoic acid, a component of medium chain triclycerides, is a brain-penetrant and non-competitive inhibitor of AMPA receptor. Decanoic acid has antiseizure effects[1][2][3]. Decanoic acid, a component of medium chain triclycerides, is a brain-penetrant and non-competitive inhibitor of AMPA receptor. Decanoic acid has antiseizure effects[1][2][3]. Decanoic acid, a component of medium chain triclycerides, is a brain-penetrant and non-competitive inhibitor of AMPA receptor. Decanoic acid has antiseizure effects[1][2][3].
Toralactone
Toralactone, isolated from Cassia obtusifolia, mediates hepatoprotection via an Nrf2-dependent anti-oxidative mechanism[1]. Toralactone, isolated from Cassia obtusifolia, mediates hepatoprotection via an Nrf2-dependent anti-oxidative mechanism[1].
Ionol
D020011 - Protective Agents > D000975 - Antioxidants C26170 - Protective Agent > C275 - Antioxidant Butylated hydroxytoluene is an antioxidant widely used in foods and in food-related products[1]. Butylated hydroxytoluene is a Ferroptosis inhibitor[2].
AI3-23868
1-Phenylpropane-1,2-dione, isolated from young Ephedra sinica Stapf (Ephedraceae), is biosynthetic precursors of the ephedrine alkaloids[1][2]. 1-Phenylpropane-1,2-dione, isolated from young Ephedra sinica Stapf (Ephedraceae), is biosynthetic precursors of the ephedrine alkaloids[1][2].
Androstane
13-Mtd
13-Methyltetradecanoic acid (13-MTD), a saturated branched-chain fatty acid with potent anticancer effects. 13-Methyltetradecanoic acid induces apoptosis in many types of human cancer cells[1][2]. 13-Methyltetradecanoic acid (13-MTD), a saturated branched-chain fatty acid with potent anticancer effects. 13-Methyltetradecanoic acid induces apoptosis in many types of human cancer cells[1][2].
Escosyl
Esculin, a fluorescent coumarin glucoside, is an active ingredient of ash bark[1]. Esculin ameliorates cognitive impairment in experimental diabetic nephropathy (DN), and exerts anti?oxidative stress and anti?inflammatory effects, via the MAPK signaling pathway[2]. Esculin, a fluorescent coumarin glucoside, is an active ingredient of ash bark[1]. Esculin ameliorates cognitive impairment in experimental diabetic nephropathy (DN), and exerts anti?oxidative stress and anti?inflammatory effects, via the MAPK signaling pathway[2].
Tridecanoic acid
Tridecanoic acid (N-Tridecanoic acid), a 13-carbon medium-chain saturated fatty acid, can serve as an antipersister and antibiofilm agent that may be applied to research bacterial infections. Tridecanoic acid inhibits Escherichia coli persistence and biofilm formation[1]. Tridecanoic acid (N-Tridecanoic acid), a 13-carbon medium-chain saturated fatty acid, can serve as an antipersister and antibiofilm agent that may be applied to research bacterial infections. Tridecanoic acid inhibits Escherichia coli persistence and biofilm formation[1].
93-03-8
Veratryl alcohol (3,4-Dimethoxybenzenemethanol), a secondary metabolite of some lignin degrading fungi, is commonly used nonphenolic substrate for assaying ligninolytic activity[1][2]. Veratryl alcohol (3,4-Dimethoxybenzenemethanol), a secondary metabolite of some lignin degrading fungi, is commonly used nonphenolic substrate for assaying ligninolytic activity[1][2].
Mipax
P - Antiparasitic products, insecticides and repellents > P03 - Ectoparasiticides, incl. scabicides, insecticides and repellents > P03B - Insecticides and repellents D010575 - Pesticides > D007302 - Insect Repellents D020011 - Protective Agents D016573 - Agrochemicals D005404 - Fixatives
Gondoic acid
Gondoic acid (cis-11-Eicosenoic acid), a monounsaturated long-chain fatty acid, is contained in a variety of plant oils and nuts[1]. Gondoic acid (cis-11-Eicosenoic acid), a monounsaturated long-chain fatty acid, is contained in a variety of plant oils and nuts[1].
brevifolin
Xanthoxylin (Xanthoxyline) is isolated from Zanthoxylum simulans. Xanthoxylin (Xanthoxyline) has antifungal and antispasmodic activities[1][2]. Xanthoxylin (Xanthoxyline) is isolated from Zanthoxylum simulans. Xanthoxylin (Xanthoxyline) has antifungal and antispasmodic activities[1][2].
palmitoyl
COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Hexadecanal (Palmitaldehyde) is a free fatty aldehyde present in animals[1]. Hexadecanal (Palmitaldehyde) is a free fatty aldehyde present in animals[1].
Spermin
Spermine (NSC 268508) functions directly as a free radical scabenger to protect DNA from free radical attack. Spermine has antiviral effects. Spermine (NSC 268508) functions directly as a free radical scabenger to protect DNA from free radical attack. Spermine has antiviral effects.
AI3-36442
Nonadecanoic acid is a 19-carbon long saturated fatty acid. Nonadecanoic acid is the major constituent of the substance secreted by Rhinotermes marginalis to defence[1]. Nonadecanoic acid is a 19-carbon long saturated fatty acid. Nonadecanoic acid is the major constituent of the substance secreted by Rhinotermes marginalis to defence[1].
Spermidin
COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Spermidine maintains cell membrane stability, increases antioxidant enzymes activities, improving photosystem II (PSII), and relevant gene expression. Spermidine significantly decreases the H2O2 and O2.- contents[1]. Spermidine maintains cell membrane stability, increases antioxidant enzymes activities, improving photosystem II (PSII), and relevant gene expression. Spermidine significantly decreases the H2O2 and O2.- contents[1].
58436-28-5
Dihydroresveratrol, a potent phytoestrogen, is a hormone receptor modulator. Dihydroresveratrol exhibits proliferative effects in androgen-independent prostate and breast cancer cells at picomolar and nanomolar concentrations[1]. Dihydroresveratrol, a potent phytoestrogen, is a hormone receptor modulator. Dihydroresveratrol exhibits proliferative effects in androgen-independent prostate and breast cancer cells at picomolar and nanomolar concentrations[1].
Tulipane
D005765 - Gastrointestinal Agents > D000897 - Anti-Ulcer Agents Tulipalin A (α-Methylene butyrolactone) is a glycoside. Tulipalin A is a causative allergen that induces Allergic contact dermatitides[1]. Tulipalin A (α-Methylene butyrolactone) at low dose affects the functionality of immune cells, such as Jurkat T cells[2]. Tulipalin A (α-Methylene butyrolactone) is a glycoside. Tulipalin A is a causative allergen that induces Allergic contact dermatitides[1]. Tulipalin A (α-Methylene butyrolactone) at low dose affects the functionality of immune cells, such as Jurkat T cells[2].
Tetrahydrocorticosterone
D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones Tetrahydrocorticosterone is one of the major urinary metabolites from corticosterone. Premenopausal patients with early breast cancer excrete subnormal amounts of tetrahydrocorticosterone as compared with the normal subjects of corresponding ages. (PMID 1133844) [HMDB]
H-Dab.HBr
A 2,4-diaminobutyric acid that has S-configuration. 2,4-diaminobutyric acid, also known as L-2,4-diaminobutanoate or alpha,gamma-diaminobutyrate, is a member of the class of compounds known as L-alpha-amino acids. L-alpha-amino acids are alpha amino acids which have the L-configuration of the alpha-carbon atom. 2,4-diaminobutyric acid is soluble (in water) and a moderately acidic compound (based on its pKa). 2,4-diaminobutyric acid can be synthesized from butyric acid. 2,4-diaminobutyric acid is also a parent compound for other transformation products, including but not limited to, N(4)-acetyl-L-2,4-diaminobutyric acid, (2S)-2-acetamido-4-aminobutanoic acid, and L-alpha-amino-gamma-oxalylaminobutyric acid. 2,4-diaminobutyric acid can be found in a number of food items such as caraway, chia, atlantic herring, and chayote, which makes 2,4-diaminobutyric acid a potential biomarker for the consumption of these food products. 2,4-diaminobutyric acid can be found primarily in blood and urine. Moreover, 2,4-diaminobutyric acid is found to be associated with alzheimers disease. L-DABA (L-2,4-Diaminobutyric acid) is a week GABA transaminase inhibitor with an IC50 of larger than 500 μM; exhibits antitumor activity in vivo and in vitro. L-DABA (L-2,4-Diaminobutyric acid) is a week GABA transaminase inhibitor with an IC50 of larger than 500 μM; exhibits antitumor activity in vivo and in vitro.
alpha-Spinasterol
Constituent of spinach (Spinacia oleracea) leaves, cucumber (Cucumis sativus), alfalfa meal, pumpkin seeds and senega root. alpha-Spinasterol is found in many foods, some of which are bitter gourd, towel gourd, muskmelon, and green vegetables. alpha-Spinasterol is found in alfalfa. alpha-Spinasterol is a constituent of spinach (Spinacia oleracea) leaves, cucumber (Cucumis sativus), alfalfa meal, pumpkin seeds and senega root. α-Spinasterol, isolated from Melandrium firmum, has antibacterial activity[1]. α-Spinasterol is a transient receptor potential vanilloid 1 (TRPV1) antagonist, has anti-inflammatory, antidepressant, antioxidant and antinociceptive effects. α-Spinasterol inhibits COX-1 andCOX-2 activities with IC50 values of 16.17 μM and 7.76 μM, respectively[2]. α-Spinasterol, isolated from Melandrium firmum, has antibacterial activity[1]. α-Spinasterol is a transient receptor potential vanilloid 1 (TRPV1) antagonist, has anti-inflammatory, antidepressant, antioxidant and antinociceptive effects. α-Spinasterol inhibits COX-1 andCOX-2 activities with IC50 values of 16.17 μM and 7.76 μM, respectively[2].
Adyvia
(4S)-4-hydroxy-L-isoleucine is an L-isoleucine derivative that is L-isoleucine bearing a (4S)-hydroxy substituent. It has a role as a plant metabolite. It is an amino alcohol, a L-isoleucine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a (4S)-4-hydroxy-L-isoleucine zwitterion. See also: Fenugreek seed (part of). (2S,3R,4S)-4-Hydroxyisoleucine is an orally active compound isolated from Trigonella foenum-graecum, with anti-diabetes and anti-diabetic nephropathy activity[1]. (2S,3R,4S)-4-Hydroxyisoleucine is an orally active compound isolated from Trigonella foenum-graecum, with anti-diabetes and anti-diabetic nephropathy activity[1]. 4-Hydroxyisoleucine (4-?Hydroxy-?L-?isoleucine) is an amino acid which can be extracted and purified from fenugreek seeds. 4-Hydroxyisoleucine (4-?Hydroxy-?L-?isoleucine) displays an insulinotropic activity of great interest[1]. 4-Hydroxyisoleucine (4-?Hydroxy-?L-?isoleucine) is an amino acid which can be extracted and purified from fenugreek seeds. 4-Hydroxyisoleucine (4-?Hydroxy-?L-?isoleucine) displays an insulinotropic activity of great interest[1].
Spinasterol
Alpha-Spinasterol is a steroid. It derives from a hydride of a stigmastane. alpha-Spinasterol is a natural product found in Pandanus utilis, Benincasa hispida, and other organisms with data available. See also: Menyanthes trifoliata leaf (part of). α-Spinasterol, isolated from Melandrium firmum, has antibacterial activity[1]. α-Spinasterol is a transient receptor potential vanilloid 1 (TRPV1) antagonist, has anti-inflammatory, antidepressant, antioxidant and antinociceptive effects. α-Spinasterol inhibits COX-1 andCOX-2 activities with IC50 values of 16.17 μM and 7.76 μM, respectively[2]. α-Spinasterol, isolated from Melandrium firmum, has antibacterial activity[1]. α-Spinasterol is a transient receptor potential vanilloid 1 (TRPV1) antagonist, has anti-inflammatory, antidepressant, antioxidant and antinociceptive effects. α-Spinasterol inhibits COX-1 andCOX-2 activities with IC50 values of 16.17 μM and 7.76 μM, respectively[2].
Palustric
Palustric acid is a diterpenoid. Palustric acid is a natural product found in Larix gmelinii var. olgensis, Larix gmelinii var. gmelinii, and other organisms with data available.
Hexahydrocurcumin
Hexahydrocurcumin is a diarylheptanoid. Hexahydrocurcumin is a natural product found in Zingiber officinale with data available. Hexahydrocurcumin is one of the major metabolites of curcumin and a selective, orally active COX-2 inhibitor. Hexahydrocurcumin is inactive against COX-1. Hexahydrocurcumin has antioxidant, anticancer and anti-inflammatory activities[1][2]. Hexahydrocurcumin is one of the major metabolites of curcumin and a selective, orally active COX-2 inhibitor. Hexahydrocurcumin is inactive against COX-1. Hexahydrocurcumin has antioxidant, anticancer and anti-inflammatory activities[1][2].
Borneol
Borneol appears as a white colored lump-solid with a sharp camphor-like odor. Burns readily. Slightly denser than water and insoluble in water. Used to make perfumes. Borneol is a bornane monoterpenoid that is 1,7,7-trimethylbicyclo[2.2.1]heptane substituted by a hydroxy group at position 2. It has a role as a volatile oil component and a metabolite. Isoborneol is a natural product found in Xylopia sericea, Eupatorium capillifolium, and other organisms with data available. A bornane monoterpenoid that is 1,7,7-trimethylbicyclo[2.2.1]heptane substituted by a hydroxy group at position 2. Isoborneol ((±)-Isoborneol) is a monoterpenoid alcohol present in the essential oils of numerous medicinal plants and has antioxidant and antiviral properties. Isoborneol is a potent inhibitor of herpes simplex virus type 1 (HSV-1)[1][2]. Isoborneol ((±)-Isoborneol) is a monoterpenoid alcohol present in the essential oils of numerous medicinal plants and has antioxidant and antiviral properties. Isoborneol is a potent inhibitor of herpes simplex virus type 1 (HSV-1)[1][2].
Tulipalin_A
Alpha-methylene gamma-butyrolactone is a butan-4-olide having a methylene group at the 3-position. It has a role as a gastrointestinal drug and an anti-ulcer drug. alpha-Methylene-gamma-butyrolactone is a natural product found in Tulipa agenensis, Tulipa humilis, and other organisms with data available. D005765 - Gastrointestinal Agents > D000897 - Anti-Ulcer Agents Tulipalin A (α-Methylene butyrolactone) is a glycoside. Tulipalin A is a causative allergen that induces Allergic contact dermatitides[1]. Tulipalin A (α-Methylene butyrolactone) at low dose affects the functionality of immune cells, such as Jurkat T cells[2]. Tulipalin A (α-Methylene butyrolactone) is a glycoside. Tulipalin A is a causative allergen that induces Allergic contact dermatitides[1]. Tulipalin A (α-Methylene butyrolactone) at low dose affects the functionality of immune cells, such as Jurkat T cells[2].
2-Phenylphenol
D - Dermatologicals > D08 - Antiseptics and disinfectants > D08A - Antiseptics and disinfectants > D08AE - Phenol and derivatives D009676 - Noxae > D002273 - Carcinogens D000890 - Anti-Infective Agents D016573 - Agrochemicals D004202 - Disinfectants D010575 - Pesticides
Lauryl alcohol
1-Dodecanol is an endogenous metabolite. 1-Dodecanol is an endogenous metabolite.
1,4-Benzoquinone
The simplest member of the class of 1,4-benzoquinones, obtained by the formal oxidation of hydroquinone to the corresponding diketone. It is a metabolite of benzene. D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents
TETRACHLOROETHYLENE
D009676 - Noxae > D002273 - Carcinogens D004785 - Environmental Pollutants D012997 - Solvents
Polycyclohexanone
A cyclic ketone that consists of cyclohexane bearing a single oxo substituent.
dyphylline
R - Respiratory system > R03 - Drugs for obstructive airway diseases > R03D - Other systemic drugs for obstructive airway diseases > R03DA - Xanthines D019141 - Respiratory System Agents > D018927 - Anti-Asthmatic Agents > D001993 - Bronchodilator Agents C78273 - Agent Affecting Respiratory System > C29712 - Anti-asthmatic Agent > C319 - Bronchodilator D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents D004791 - Enzyme Inhibitors > D010726 - Phosphodiesterase Inhibitors D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents C471 - Enzyme Inhibitor > C744 - Phosphodiesterase Inhibitor Diphylline (Diprophylline) is a potent A1/A2 adenosine receptor antagonist and cyclic nucleotide phosphodiesterase inhibitor. Diphylline, a xanthine derivative, is a bronchodilator and vasodilator agent and has the potential for chronic bronchitis and emphysema[1][2]. Diphylline (Diprophylline) is a potent A1/A2 adenosine receptor antagonist and cyclic nucleotide phosphodiesterase inhibitor. Diphylline, a xanthine derivative, is a bronchodilator and vasodilator agent and has the potential for chronic bronchitis and emphysema[1][2].
2(5H)-Furanone
D007155 - Immunologic Factors > D007166 - Immunosuppressive Agents D019440 - Anti-Obesity Agents > D001067 - Appetite Depressants 2(5H)-Furanone is an endogenous metabolite.
2,3-butanedione
An alpha-diketone that is butane substituted by oxo groups at positions 2 and 3. It is a metabolite produced during the malolactic fermentation.
Trimethylenediamine
An alkane-alpha,omega-diamine comprising a propane skeleton with amino substituents at positions 1 and 3.
Acrylonitrile
A nitrile that is hydrogen cyanide in which the hydrogen has been replaced by an ethenyl group. D009676 - Noxae > D002273 - Carcinogens
SULFANILIC ACID
An aminobenzenesulfonic acid that is aniline sulfonated at the para-position.
Caprolactam
D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007769 - Lactams
HUMAN IL-2
A sulfur oxoacid that consists of two oxo and two hydroxy groups joined covalently to a central sulfur atom.
N-VINYL-2-PYRROLIDONE
COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D001697 - Biomedical and Dental Materials > D001672 - Biocompatible Materials Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
Deethylatrazine
A chloro-1,3,5-triazine that is 6-chloro-1,3,5-triazine-2,4-diamine in which one of the hydrogens of the amino group is replaced by a propan-2-yl group.
tolmetin
M - Musculo-skeletal system > M02 - Topical products for joint and muscular pain > M02A - Topical products for joint and muscular pain > M02AA - Antiinflammatory preparations, non-steroids for topical use M - Musculo-skeletal system > M01 - Antiinflammatory and antirheumatic products > M01A - Antiinflammatory and antirheumatic products, non-steroids > M01AB - Acetic acid derivatives and related substances D018501 - Antirheumatic Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D016861 - Cyclooxygenase Inhibitors C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D000893 - Anti-Inflammatory Agents D004791 - Enzyme Inhibitors
Cogentin
N - Nervous system > N04 - Anti-parkinson drugs > N04A - Anticholinergic agents > N04AC - Ethers of tropine or tropine derivatives D018377 - Neurotransmitter Agents > D014179 - Neurotransmitter Uptake Inhibitors > D018765 - Dopamine Uptake Inhibitors D002491 - Central Nervous System Agents > D018726 - Anti-Dyskinesia Agents > D000978 - Antiparkinson Agents C78272 - Agent Affecting Nervous System > C66880 - Anticholinergic Agent > C29704 - Antimuscarinic Agent D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D010276 - Parasympatholytics D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D018680 - Cholinergic Antagonists D018377 - Neurotransmitter Agents > D015259 - Dopamine Agents D049990 - Membrane Transport Modulators
2,4,5-trichlorophenoxyacetic acid
D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals
Deisopropylatrazine
A diamino-1,3,5-triazine that is N-ethyl-1,3,5-triazine-2,4-diamine substituted by a chloro group at position 6.
Cefradine
A cephalosporin with a methyl substituent at position 3, and a (2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetamido substituent at position 7, of the cephem skeleton. J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01D - Other beta-lactam antibacterials > J01DB - First-generation cephalosporins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D002511 - Cephalosporins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D047090 - beta-Lactams D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007769 - Lactams C254 - Anti-Infective Agent > C258 - Antibiotic > C260 - Beta-Lactam Antibiotic
3,5-Diiodo-L-tyrosine
A diiodotyrosine that is L-tyrosine carrying iodo-substituents at positions C-3 and C-5 of the benzyl group. It is an intermediate in the thyroid hormone synthesis. H - Systemic hormonal preparations, excl. sex hormones and insulins > H03 - Thyroid therapy > H03B - Antithyroid preparations D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones
Phenylmethylsulfonyl fluoride
D004791 - Enzyme Inhibitors > D011480 - Protease Inhibitors
1-Phenylpropane-1,2-dione
An alpha-diketone that consists of 1-phenylpropane bearing keto substituents at positions 1 and 2. It is found in coffee. 1-Phenylpropane-1,2-dione, isolated from young Ephedra sinica Stapf (Ephedraceae), is biosynthetic precursors of the ephedrine alkaloids[1][2]. 1-Phenylpropane-1,2-dione, isolated from young Ephedra sinica Stapf (Ephedraceae), is biosynthetic precursors of the ephedrine alkaloids[1][2].
Fosfomycin
S - Sensory organs > S02 - Otologicals > S02A - Antiinfectives > S02AA - Antiinfectives A phosphonic acid having an (R,S)-1,2-epoxypropyl group attached to phosphorus. J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use C254 - Anti-Infective Agent > C255 - Urinary Anti-Infective Agent D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents
Tirofiban
B - Blood and blood forming organs > B01 - Antithrombotic agents > B01A - Antithrombotic agents > B01AC - Platelet aggregation inhibitors excl. heparin COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials C78275 - Agent Affecting Blood or Body Fluid > C1327 - Antiplatelet Agent D006401 - Hematologic Agents > D010975 - Platelet Aggregation Inhibitors D006401 - Hematologic Agents > D005343 - Fibrinolytic Agents D050299 - Fibrin Modulating Agents D002317 - Cardiovascular Agents Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
hexadecanal
COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Hexadecanal (Palmitaldehyde) is a free fatty aldehyde present in animals[1]. Hexadecanal (Palmitaldehyde) is a free fatty aldehyde present in animals[1].
alpha-Amatoxin
D004791 - Enzyme Inhibitors > D019384 - Nucleic Acid Synthesis Inhibitors D009676 - Noxae > D011042 - Poisons > D009183 - Mycotoxins D009676 - Noxae > D011042 - Poisons > D000546 - Amanitins
Arbaclofen
C78281 - Agent Affecting Musculoskeletal System > C29696 - Muscle Relaxant (R)-Baclofen (Arbaclofen) is a selective GABAB receptor agonist[1].
sulconazole
D - Dermatologicals > D01 - Antifungals for dermatological use > D01A - Antifungals for topical use > D01AC - Imidazole and triazole derivatives D000890 - Anti-Infective Agents > D000935 - Antifungal Agents C254 - Anti-Infective Agent > C514 - Antifungal Agent
betaine aldehyde
A quaternary ammonium ion that is nitrogen substituted by three methyl groups and a 2-oxoethyl group. It is an intermediate in the metabolism of amino acids like glycine, serine and threonine. COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
N-methyl-L-glutamic acid
A N-methyl-L-alpha-amino acid with L-glutamic acid as the amino acid component.
Benzoyl-coa
The simplest member of the class of benzoyl-CoAs that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of benzoic acid.
Dimethylpropiothetin
D005765 - Gastrointestinal Agents > D000897 - Anti-Ulcer Agents
protoporphyrinogen
COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
N-acetyl-2,3-didehydro-2-deoxyneuraminic acid
D004791 - Enzyme Inhibitors
Pentitol, 1-(4-((1-(2-amino-1,4,5,6,7,8-hexahydro-7-methyl-4-oxo-6-pteridinyl)ethyl)amino)phenyl)-1-deoxy-5-O-(5-O-((1,3-dicarboxypropoxy)hydroxyphosphinyl)-alpha-D-ribofuranosyl)-, (16alpha)-
BISPHENOL A DIGLYCIDYL ETHER
D009676 - Noxae > D002273 - Carcinogens
Palmidrol
D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D063385 - Cannabinoid Receptor Modulators D018377 - Neurotransmitter Agents > D063385 - Cannabinoid Receptor Modulators > D063386 - Cannabinoid Receptor Agonists C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D000890 - Anti-Infective Agents > D000998 - Antiviral Agents D000893 - Anti-Inflammatory Agents D018501 - Antirheumatic Agents Same as: D08328 Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Palmitoylethanolamide (Palmidrol) is an active endogenous compound which can used for preventing virus infection of the respiratory tract.
Butylhydroxytoluene
D020011 - Protective Agents > D000975 - Antioxidants C26170 - Protective Agent > C275 - Antioxidant Same as: D02413 Butylated hydroxytoluene is an antioxidant widely used in foods and in food-related products[1]. Butylated hydroxytoluene is a Ferroptosis inhibitor[2].
Bisphenol AF
An organofluorine compound that is bisphenol A with its methyl hydrogens replaced by fluorines. D052244 - Endocrine Disruptors
Acetyl-L-tryptophan
A N-acetyl-L-amino acid that is the N-acetyl derivative of L-tryptophan. D004791 - Enzyme Inhibitors > D011480 - Protease Inhibitors N-Acetyl-L-tryptophan is an endogenous metabolite.
Cerebrosterol
A 24-hydroxycholesterol that has S configuration at position 24. It is the major metabolic breakdown product of cholesterol in the brain. 24(S)-Hydroxycholesterol (24S-OHC), the major brain cholesterol metabolite, plays an important role to maintain homeostasis of cholesterol in the brain. 24(S)-Hydroxycholesterol (24S-OHC) is one of the most efficient endogenous LXR agonist known and is present in the brain and in the circulation at relatively high levels. 24(S)-Hydroxycholesterol (24S-OHC) is a very potent, direct, and selective positive allosteric modulator of NMDARs with a mechanism that does not overlapthat of other allosteric modulators[1][2][3]. 24(S)-Hydroxycholesterol (24S-OHC), the major brain cholesterol metabolite, plays an important role to maintain homeostasis of cholesterol in the brain. 24(S)-Hydroxycholesterol (24S-OHC) is one of the most efficient endogenous LXR agonist known and is present in the brain and in the circulation at relatively high levels. 24(S)-Hydroxycholesterol (24S-OHC) is a very potent, direct, and selective positive allosteric modulator of NMDARs with a mechanism that does not overlapthat of other allosteric modulators[1][2][3].
Dioxindole
D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D002800 - Cholinesterase Inhibitors D004791 - Enzyme Inhibitors > D008996 - Monoamine Oxidase Inhibitors
4-Toluenesulfonamide
C274 - Antineoplastic Agent > C129839 - Apoptotic Pathway-targeting Antineoplastic Agent COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
Bisphenol S
A sulfone that is diphenyl sulfone in which both of the para hydrogens have been replaced by hydroxy groups.
nbqx
D018377 - Neurotransmitter Agents > D018683 - Excitatory Amino Acid Agents > D018691 - Excitatory Amino Acid Antagonists D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014151 - Anti-Anxiety Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants D002491 - Central Nervous System Agents > D000927 - Anticonvulsants NBQX (FG9202) is a highly selective and competitive AMPA receptor antagonist. NBQX has neuroprotective and anticonvulsant activity[1].
Bisphenol A dimethacrylate
A bisphenol that is bisphenol A condensed with two molecules of methacrylic acid.
