Exact Mass: 128.0408
Exact Mass Matches: 128.0408
Found 500 metabolites which its exact mass value is equals to given mass value 128.0408,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
Azulene
Azulene is a mancude carbobicyclic parent consisting of a cycloheptatriene and cyclopentadiene rings. It has a role as a plant metabolite and a volatile oil component. It is an ortho-fused bicyclic arene, a member of azulenes and a mancude carbobicyclic parent. Azulene is a natural product found in Anthemis cretica, Achillea millefolium, and other organisms with data available. Azulene is one of over 100 different polycyclic aromatic hydrocarbons (PAHs). PAHs are chemicals that are formed during the incomplete burning organic substances, such as fossil fuels. They are usually found as a mixture containing two or more of these compounds. (L10) A mancude carbobicyclic parent consisting of a cycloheptatriene and cyclopentadiene rings. D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D000893 - Anti-Inflammatory Agents D018501 - Antirheumatic Agents Same as: D09768 Azulene (Cyclopentacycloheptene) is as an isomer of naphthalene with high anti-HIV activity. Azulene, isolated from the distillation of chamomile oil, is a scaffold in medicinal chemistry[1][2][3]. Azulene (Cyclopentacycloheptene) is as an isomer of naphthalene with high anti-HIV activity. Azulene, isolated from the distillation of chamomile oil, is a scaffold in medicinal chemistry[1][2][3].
(±)-Furaneol
4-hydroxy-2,5-dimethylfuran-3-one is a member of the class of furans that is 2,5-dimethylfuran carrying additional oxo and hydroxy groups at positions 3 and 4 respectively. It has been found particularly in strawberries and other such fruits. It has a role as a flavouring agent, a fragrance and a plant metabolite. It is a member of furans, an enol and a cyclic ketone. It is a conjugate acid of a 4-hydroxy-2,5-dimethylfuran-3-olate. Furaneol is a natural product found in Mangifera indica, Fragaria, and other organisms with data available. Furaneol is a metabolite found in or produced by Saccharomyces cerevisiae. A member of the class of furans that is 2,5-dimethylfuran carrying additional oxo and hydroxy groups at positions 3 and 4 respectively. It has been found particularly in strawberries and other such fruits. Flavouring agent. Furaneol is found in many foods, some of which are fruits, nuts, pulses, and cereals and cereal products. (±)-Furaneol is found in animal foods. (±)-Furaneol is a flavouring agent. Furaneol is mainly isolated from American grape (Vitis labrusca) and its hybrid grape. Furaneol is an important aroma compound in fruits and contribute to the strawberry-like note in some wines[1]. Furaneol is mainly isolated from American grape (Vitis labrusca) and its hybrid grape. Furaneol is an important aroma compound in fruits and contribute to the strawberry-like note in some wines[1].
2,5-Bis(hydroxymethyl)furan
2,5-furandimethanol is a furan carrying two hydroxymethyl substituents at the 2- and 5-positions. It is a member of furans and a diol. 2,5-Furandimethanol is a natural product found in Wallemia sebi with data available. 2,5-Furandimethanol is obtained from 5-Hydroxymethylfurfural. 5-hydroxymethylfurfural, as a building block, is considered an important intermediate due to its rich chemistry and potential availability from carbohydrates such as fructose, glucose, sucrose, cellulose and inulin[1][2]. 2,5-Furandimethanol is obtained from 5-Hydroxymethylfurfural. 5-hydroxymethylfurfural, as a building block, is considered an important intermediate due to its rich chemistry and potential availability from carbohydrates such as fructose, glucose, sucrose, cellulose and inulin[1][2].
5,6-Dihydrothymine
Dihydrothymine (CAS: 696-04-8) is an intermediate breakdown product of thymine. Dihydropyrimidine dehydrogenase catalyzes the reduction of thymine into 5,6-dihydrothymine; then dihydropyrimidinase hydrolyzes 5,6-dihydrothymine into N-carbamyl-beta-alanine. Finally, beta-ureidopropionase catalyzes the conversion of N-carbamyl-beta-alanine into beta-alanine. When present at abnormally high levels, dihydrothymine can be toxic, although the mechanism of toxicity is not clear. In particular, patients with dihydropyrimidinase deficiency exhibit highly increased concentrations of 5,6-dihydrouracil and 5,6-dihydrothymine; and moderately increased concentrations of uracil and thymine can be detected in urine. Dihydropyrimidinase deficiency is a disorder that can cause neurological and gastrointestinal problems in some affected individuals. The most common neurological abnormalities that occur are intellectual disability, seizures, weak muscle tone (hypotonia), abnormally small head size (microcephaly), and autistic behaviours that affect communication and social interaction. Gastrointestinal problems that occur in dihydropyrimidinase deficiency include the backflow of acidic stomach contents into the esophagus (gastroesophageal reflux) and recurrent episodes of vomiting. COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS 5,6-Dihydro-5-methyluracil (Dihydrothymine), an intermediate breakdown product of thymine, comes from animal or plants. 5,6-Dihydro-5-methyluracil (Dihydrothymine) can be toxic when present at abnormally high levels[1].
Cyclohexanecarboxylic acid
Cyclohexanecarboxylic acid is a flavouring ingredien Flavouring ingredient KEIO_ID C180 Cyclohexanecarboxylic acid is a Valproate structural analogue with anticonvulsant action[1].
4-Chlorophenol
C254 - Anti-Infective Agent > C28394 - Topical Anti-Infective Agent CONFIDENCE standard compound; EAWAG_UCHEM_ID 3066 D000890 - Anti-Infective Agents
2-Thiouracil
CONFIDENCE standard compound; INTERNAL_ID 761; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 819; ORIGINAL_PRECURSOR_SCAN_NO 817 CONFIDENCE standard compound; INTERNAL_ID 761; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 814; ORIGINAL_PRECURSOR_SCAN_NO 812 CONFIDENCE standard compound; INTERNAL_ID 761; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 803; ORIGINAL_PRECURSOR_SCAN_NO 801 CONFIDENCE standard compound; INTERNAL_ID 761; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 815; ORIGINAL_PRECURSOR_SCAN_NO 813 CONFIDENCE standard compound; INTERNAL_ID 761; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 831; ORIGINAL_PRECURSOR_SCAN_NO 828 CONFIDENCE standard compound; INTERNAL_ID 761; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 817; ORIGINAL_PRECURSOR_SCAN_NO 815 D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D013956 - Antithyroid Agents C471 - Enzyme Inhibitor > C29574 - Nitric Oxide Synthase Inhibitor D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents 2-Thiouracil (Thiouracil) is an antithyroid compound. 2-Thiouracil can function as a highly specific melanoma seeker. 2-Thiouracil is a selective inhibitor of neuronal nitric oxide synthase (nNOS) with a Ki of 20 μM[1][2].
Ketopantolactone
2-dehydropantolactone is a tetrahydrofurandione. It is functionally related to a pantoic acid. 2-Dehydropantolactone is a metabolite found in or produced by Saccharomyces cerevisiae. Ketopantolactone. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=13031-04-4 (retrieved 2024-10-30) (CAS RN: 13031-04-4). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).
Naphthalene
Naphthalene, also known as naftaleno or albocarbon, belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. Naphthalene is possibly neutral. Naphthalene is a dry, pungent, and tar tasting compound. Naphthalene is found, on average, in the highest concentration within a few different foods, such as black walnuts, corns, and cloves. Naphthalene has also been detected, but not quantified, in several different foods, such as green bell peppers, orange bell peppers, rices, yellow bell peppers, and red bell peppers. This could make naphthalene a potential biomarker for the consumption of these foods. Naphthalene was once the primary ingredient in mothballs, though its use has largely been replaced in favor of alternatives such as 1,4-dichlorobenzene. Naphthalene is formally rated as a possible carcinogen (by IARC 2B) and is also a potentially toxic compound. Inhalation of naphthalene vapor has been associated with headaches, nausea, vomiting and dizziness. Naphthalene is the most abundant single component of coal tar so most of it is now industrially derived from coal tar. Aside from coal tar, trace amounts of naphthalene are produced by magnolias and some species of deer, as well as the Formosan subterranean termite, possibly produced by the termite as a repellant against "ants, poisonous fungi and nematode worms."[23] Some strains of the endophytic fungus Muscodor albus produce naphthalene among a range of volatile organic compounds, while Muscodor vitigenus produces naphthalene almost exclusively (PMID:12427963). Found in many essential oils
Barbituric acid
Barbituric acid or malonylurea or 6-hydroxyuracil is an organic compound based on a pyrimidine heterocyclic skeleton. It is an odorless powder soluble in water. Barbituric acid is the parent compound of barbiturate drugs, although barbituric acid itself is not pharmacologically active. The compound was discovered by the German chemist Adolf von Baeyer on December 4, 1864, the feast of Saint Barbara (who gave the compound its namesake), by combining urea and malonic acid in a condensation reaction. Malonic acid has since been replaced by diethyl malonate, as using the ester avoids the problem of having to deal with the acidity of the carboxylic acid and its unreactive carboxylate.
Ethyl tiglate
Ethyl tiglate, also known as ethyl tiglic acid or fema 2460, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Ethyl tiglate is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Flavouring ingredient
Azulene
Azulene, also known as cyclopentacycloheptene or azulekeep, is a member of the class of compounds known as azulenes. Azulenes are polycyclic aromatic compounds containing the azulene skeleton, which consists of the cyclopentadiene ring fused to a cycloheptadiene ring. Azulene can be found in a number of food items such as anise, roman camomile, peppermint, and german camomile, which makes azulene a potential biomarker for the consumption of these food products. Azulene is a non-carcinogenic (not listed by IARC) potentially toxic compound. Azulene is an organic compound and an isomer of naphthalene. Whereas naphthalene is colourless, azulene is dark blue. Two terpenoids, vetivazulene (4,8-dimethyl-2-isopropylazulene) and guaiazulene (1,4-dimethyl-7-isopropylazulene), that feature the azulene skeleton are found in nature as constituents of pigments in mushrooms, guaiac wood oil, and some marine invertebrates . PAHs are carcinogens and have been associated with the increased risk of skin, respiratory tract, bladder, stomach, and kidney cancers. They may also cause reproductive effects and depress the immune system (L10) (T3DB). Same as: D09768 Azulene (Cyclopentacycloheptene) is as an isomer of naphthalene with high anti-HIV activity. Azulene, isolated from the distillation of chamomile oil, is a scaffold in medicinal chemistry[1][2][3]. Azulene (Cyclopentacycloheptene) is as an isomer of naphthalene with high anti-HIV activity. Azulene, isolated from the distillation of chamomile oil, is a scaffold in medicinal chemistry[1][2][3].
3-Fluorocatechol
A catechol bearing an additional fluoro substituent at position 3.
2-(2-Aminoethyl)thiazole
D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D017442 - Histamine Agonists
Osmundalactone
Osmundalactone is found in root vegetables. Osmundalactone is a constituent of Osmunda japonica (zenmai)
3,4-Heptanedione
3,4-Heptanedione is found in coffee and coffee products. 3,4-Heptanedione is a constituent of coffee
L-Cyclo(alanylglycyl)
L-Cyclo(alanylglycyl) is found in cocoa and cocoa products. L-Cyclo(alanylglycyl) is present in roasted cocoa bean Cyclo(Ala-Gly), a metabolite of a mangrove endophytic fungus, Penicillium thomi, exhibits cytotoxicity against A549, HepG2 and HT29 cells. The IC50 values range from 9.5 to 18.1 μM[1].
Dihydro-5-propyl-2(3H)-furanone
xi-Dihydro-5-propyl-2(3H)-furanone is found in alcoholic beverages. xi-Dihydro-5-propyl-2(3H)-furanone is present in papaya, peach, pineapple, mango, nectarine, cape gooseberry, asparagus, licorice, black tea, wines and canned beef. Flavouring agent [DFC]. 4-Propyl-gamma-butyrolactone is found in peach.
3-Hydroxy-4,5-dimethyl-2(5H)-furanone
Description: 3-Hydroxy-4,5-dimethyl-2(5H)-furanone or sotolone is key flavoring compound found in raw cane sugar, aged sake, coffee, fenugreek, lovage and wines. Sotolon (also known as sotolone) is a lactone and an extremely powerful aroma compound, with the typical smell of fenugreek or curry at high concentrations and maple syrup, caramel, or burnt sugar at lower concentrations. In 1999 it was shown that sotolone is the cause of the odor found in patients with maple syrup urine disease (MSUD) - PMID 10234605. This compound was found in the urine of 7 MSUD patients but was undetectable in normal individuals. 3-Hydroxy-4,5-dimethyl-2(5H)-furanone belongs to the family of Butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom. Key flavour compound found in raw cane sugar, aged sake, coffee, fenugreek, lovage and wines
5-Methyl-2,3-hexanedione
5-Methyl-2,3-hexanedione is found in coffee and coffee products. 5-Methyl-2,3-hexanedione is a constituent of coffee and American potato chips. 5-Methyl-2,3-hexanedione is a flavour ingredient Constituent of coffee and American potato chips. Flavour ingredient. 5-Methyl-2,3-hexanedione is found in coffee and coffee products and potato.
Squamolone
Squamolone is found in fruits. Squamolone is a constituent of Annona squamosa (sugar apple) and Asimina triloba (pawpaw)
5,6-Dihydro-4-methoxy-2H-pyran-2-one
5,6-Dihydro-4-methoxy-2H-pyran-2-one is a mycotoxin produced by Penicillium italicum. Mycotoxin production by Penicillium italicum.
2-Heptenoic acid
(E)-2-Heptenoic acid is a flavouring ingredien Flavouring ingredient
xi-5-Acetyltetrahydro-2(3H)-furanone
xi-5-Acetyltetrahydro-2(3H)-furanone is found in alcoholic beverages. Aroma constituent of wine especially sherry. xi-5-Acetyltetrahydro-2(3H)-furanone is formed during fermentation. Aroma constituent of wine especies sherry. Formed during fermentation. xi-5-Acetyltetrahydro-2(3H)-furanone is found in alcoholic beverages.
Methyl (Z)-3-hexenoate
Methyl (Z)-3-hexenoate is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]"). Minor constituent of pineapples, also found in soursop (Annona muricata) and mountain papaya (Carica pubescens).
4-Methyl-5-hexanolide
(5R*,6S*)-Tetrahydro-5,6-dimethyl-2H-pyran-2-one is found in milk and milk products. Minor flavour constituent of milk (trans-form of undetermined absolute configuration). Minty flavouring agent [CCD]
4-Heptenoic acid
4-Heptenoic acid is found in alcoholic beverages. 4-Heptenoic acid is isolated as the Me ester from oil of Humulus lupulus (hops). Isol. as the Me ester from oil of Humulus lupulus (hops). 4-Heptenoic acid is found in alcoholic beverages and fats and oils.
2,3-Heptanedione
2,3-Heptanedione, also known as heptane-23-dione or 2,3-dioxoheptane, 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, 2,3-heptanedione is considered to be an oxygenated hydrocarbon lipid molecule. 2,3-Heptanedione is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. 2,3-Heptanedione is a butter, cheese, and oily tasting compound. 2,3-Heptanedione has been detected, but not quantified, in several different foods, such as alcoholic beverages, garden tomato, mushrooms, and pulses. This could make 2,3-heptanedione a potential biomarker for the consumption of these foods. Flavour ingredient. Found in tomato, beer, rum, soybean, mushroom and shoyn
L-erythro-5-(1-Hydroxyethyl)-2(5H)-furanone
L-erythro-5-(1-Hydroxyethyl)-2(5H)-furanone is found in root vegetables. L-erythro-5-(1-Hydroxyethyl)-2(5H)-furanone is a constituent of akaboshi zenmai (Osmunda japonica) fronds. Constituent of akaboshi zenmai (Osmunda japonica) fronds. L-erythro-5-(1-Hydroxyethyl)-2(5H)-furanone is found in root vegetables.
2,5-Dimethyl-3-furanthiol
2,5-Dimethyl-3-furanthiol is found in animal foods. 2,5-Dimethyl-3-furanthiol is a component of chicken volatiles. 2,5-Dimethyl-3-furanthiol is a flavouring agent. Component of chicken volatiles. Flavouring agent. 2,5-Dimethyl-3-furanthiol is found in animal foods.
2-(Methylthiomethyl)furan
2-(Methylthiomethyl)furan, also known as 2-furfuryl methyl sulfide or fema 3160, belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. 2-(Methylthiomethyl)furan is a garlic, horseradish, and onion tasting compound. 2-(methylthiomethyl)furan has been detected, but not quantified, in coffee and coffee products. This could make 2-(methylthiomethyl)furan a potential biomarker for the consumption of these foods. Minor constituent of aroma of coffee, also present in smoked cured pork and pork liver. Flavour ingredient. 2-(Methylthiomethyl)furan is found in coffee and coffee products and animal foods.
Isopentenyl acetate
Isopentenyl acetate is found in fats and oils. Isopentenyl acetate is a constituent of ylang-ylang oil Constituent of ylang-ylang oil. Prenyl acetate is found in fats and oils.
Methyl 2E-hexenoate
Methyl 2E-hexenoate is found in fruits. Methyl 2E-hexenoate is a flavouring ingredient. Methyl 2E-hexenoate is present in papaya (Carica species), peas and soursop (Annona muricata Methyl 2E-hexenoate is a flavouring ingredient. It is found in papaya (Carica spp.), peas and soursop (Annona muricata), pulses, and fruits.
3-Methyl-3-butenyl acetate
3-Methyl-3-butenyl acetate 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 .
1,3-Diacetylpropane
1,3-Diacetylpropane is an acetylated polyamine that can be found in urine.
1-Methoxy-3-methylene-2-pentanone
1-Methoxy-3-methylene-2-pentanone is found in fruits. 1-Methoxy-3-methylene-2-pentanone is a constituent of Actinidia chinensis (kiwi fruit), Phaseolus lunatus (butter bean) and Jasminum sambac (Arabian Jasmine)
Cyclohexyl formate
Cyclohexyl formate is a flavouring ingredien Flavouring ingredient
Ethyl 4-pentenoate
Ethyl 4-pentenoate 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 .
2-Ethyl-3,4-dihydroxyfuran
2-Ethyl-3,4-dihydroxyfuran is a flavour ingredien
4-Pentenyl acetate
4-Pentenyl acetate is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")
2-Methyl-3-(methylthio)furan
2-Methyl-3-(methylthio)furan is found in animal foods. 2-Methyl-3-(methylthio)furan occurs in coffee and cooked beef aromas. 2-Methyl-3-(methylthio)furan is a compound with intense roasted meat aroma. Occurs in coffee and cooked beef aromas. Compd. with intense roasted meat aroma. 2-Methyl-3-(methylthio)furan is found in coffee and coffee products and animal foods.
2-Hexenyl formate
2-Hexenyl formate is a flavouring ingredient. Flavouring ingredient
2-(1-Mercaptoethyl)furan
Cysteine/cystine-derived Maillard product, present in model meat aroma systems. Cysteine/cystine-derived Maillard product, present in model meat aroma systems
5-Methyl-2-furanmethanethiol
Cysteine-derived Maillard product. Constituent of coffee, roasted sesame and yeast-extract volatiles. 5-Methyl-2-furanmethanethiol is found in mushrooms, cereals and cereal products, and coffee and coffee products. 5-Methyl-2-furanmethanethiol is found in cereals and cereal products. Cysteine-derived Maillard product. 5-Methyl-2-furanmethanethiol is a constituent of coffee, roasted sesame and yeast-extract volatiles.
2,4-Dimethyl-2-pentenoic acid
2,4-Dimethyl-2-pentenoic acid is a flavouring ingredient. Flavouring ingredient
cis-3-Hexenyl formate
cis-3-Hexenyl formate is found in fruits. cis-3-Hexenyl formate is present in tea aroma, raspberry, cornmint oil and black chokeberry (Arronia melanocarpa Ell.). cis-3-Hexenyl formate is used in flavour compositions. Present in tea aroma, raspberry, cornmint oil and black chokeberry (Arronia melanocarpa Ell.). It is used in flavour compositions. cis-3-Hexenyl formate is found in tea, herbs and spices, and fruits.
Allyl butyrate
Fruit flavouring ingredient. Fruit flavouring ingredient
2,7-Oxepanedione
2,7-Oxepanedione is a food starch esterification agent. Food starch esterification agent
2-Methyl-5-(methylthio)furan
2-Methyl-5-(methylthio)furan is found in coffee and coffee products. 2-Methyl-5-(methylthio)furan is a constituent of roasted coffee aroma. 2-Methyl-5-(methylthio)furan is a flavouring agent. Constituent of roasted coffee aroma. Flavouring agent. 2-Methyl-5-(methylthio)furan is found in coffee and coffee products.
5-Hydroxy-2-furoic acid
5-Hydroxy-2-furoic acid belongs to the family of Furoic Acid Derivatives. These are organic compounds containing a furoic acid moiety, whose structure is characterized by a furan ring bearing a carboxylic acid group at the C2 or C3 carbon atom.
Pantolactone
Pantolactone belongs to the class of organic compounds known as gamma-butyrolactones. gamma-Butyrolactones are compounds containing a gamma-butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom.
Pyroglutamine*
Pyroglutamine (CAS: 2353-44-8), also known as alpha-aminoglutarimide or 3-amino-1,6-dioxopiperidine, belongs to the class of organic compounds known as alpha amino acids and derivatives. These 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. Pyroglutamine is considered to be soluble (in water) and acidic. Pyroglutamine has been identified in the human placenta (PMID: 32033212).
5-Hydroxyuracil
5-hydroxyuracil, also known as dihydropyrimidine-2,4,5(3h)-trione or isobarbituric acid, is a member of the class of compounds known as hydroxypyrimidines. Hydroxypyrimidines are organic compounds containing a hydroxyl group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. 5-hydroxyuracil is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 5-hydroxyuracil can be found in broad bean, which makes 5-hydroxyuracil a potential biomarker for the consumption of this food product. 5-hydroxyuracil is an oxidized form of cytosine that is produced by the oxidative deamination of cytosines by reactive oxygen species. It does not distort the DNA molecule and is bypassed by replicative DNA polymerases. It can miscode for adenine and is potentially mutagenic .
5,6-dihydrothymine
Dihydrothymine, also known as 5,6-dihydro-5-methyluracil or 5,6-dihydrothymine, (S)-isomer, is a member of the class of compounds known as hydropyrimidines. Hydropyrimidines are compounds containing a hydrogenated pyrimidine ring (i.e. containing less than the maximum number of double bonds.). Dihydrothymine is soluble (in water) and a very weakly acidic compound (based on its pKa). Dihydrothymine can be found in a number of food items such as hyssop, arrowroot, nopal, and red rice, which makes dihydrothymine a potential biomarker for the consumption of these food products. Dihydrothymine can be found primarily in blood, cerebrospinal fluid (CSF), saliva, and urine, as well as in human prostate tissue. Dihydrothymine exists in all living organisms, ranging from bacteria to humans. In humans, dihydrothymine is involved in the pyrimidine metabolism. Dihydrothymine is also involved in few metabolic disorders, which include beta ureidopropionase deficiency, dihydropyrimidinase deficiency, MNGIE (mitochondrial neurogastrointestinal encephalopathy), and UMP synthase deficiency (orotic aciduria). Moreover, dihydrothymine is found to be associated with beta-ureidopropionase deficiency and dihydropyrimidinase deficiency. Dihydrothymine is a non-carcinogenic (not listed by IARC) potentially toxic compound. Dihydrothymine is an intermediate in the metabolism of thymine . Dihydropyrimidine dehydrogenase catalyzes the reduction of thymine to 5, 6-dihydrothymine then dihydropyrimidinase hydrolyzes 5, 6-dihydrothymine to N-carbamyl-b-alanine. Finally, beta-ureidopropionase catalyzes the conversion of N-carbamyl-b-alanine to beta-alanine. Accumulation of dihydrothymine in the body has been shown to be toxic (T3DB). COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS 5,6-Dihydro-5-methyluracil (Dihydrothymine), an intermediate breakdown product of thymine, comes from animal or plants. 5,6-Dihydro-5-methyluracil (Dihydrothymine) can be toxic when present at abnormally high levels[1].
3-hydroxymethyl-4-methyl-furan-2(5H)-one
A butenolide that is furan-2(5H)-one substituted by a hydroxymethyl group at position 3 and a methyl group at position 4. Isolated from an edible mushroom Mycoleptodonoides aitchisonii, it exhibits protective activity against endoplasmic reticulum (ER) stress dependent cell death.
1,2,3,4-tetrahydro-6-hydroxy1-5-pyrimidinecarboxaldehyde
Dihydrothymine
A pyrimidone obtained by formal addition of hydrogen across the 5,6-position of thymine. COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS 5,6-Dihydro-5-methyluracil (Dihydrothymine), an intermediate breakdown product of thymine, comes from animal or plants. 5,6-Dihydro-5-methyluracil (Dihydrothymine) can be toxic when present at abnormally high levels[1].
Azulene
One micro litter of the liquid sample was dropped in a 10 mL glass vial. The vial was placed under the DART ion source.; Direct analysis in real time (DART) is a method of atmospheric pressure chemical ionization (APCI). Protons, H+, generated by glow discharge ionization of the He gas in the ionization chamber, DART-SVP (IonSense Inc., MA, USA), were major reactant ions for the chemical ionization of samples.; The interface introducing the product ions to the mass spectrometer was Vapur Interface (AMR. Inc., Tokyo, Japan). The pressure in the interface was 710 Torr (96.3 kPa).; 1 mg of azulene was placed on glass capillary. The capillary was placed in the gas flow that ran from the ion source.; Azulene was purchased from TCI A0634.; This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 16HP2005 to the Mass Spectrometry Society of Japan. D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D000893 - Anti-Inflammatory Agents D018501 - Antirheumatic Agents Azulene (Cyclopentacycloheptene) is as an isomer of naphthalene with high anti-HIV activity. Azulene, isolated from the distillation of chamomile oil, is a scaffold in medicinal chemistry[1][2][3]. Azulene (Cyclopentacycloheptene) is as an isomer of naphthalene with high anti-HIV activity. Azulene, isolated from the distillation of chamomile oil, is a scaffold in medicinal chemistry[1][2][3].
4-CHLOROPHENOL
C254 - Anti-Infective Agent > C28394 - Topical Anti-Infective Agent D000890 - Anti-Infective Agents CONFIDENCE standard compound; INTERNAL_ID 1064; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3852; ORIGINAL_PRECURSOR_SCAN_NO 3851 CONFIDENCE standard compound; INTERNAL_ID 1064; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4286; ORIGINAL_PRECURSOR_SCAN_NO 4284 CONFIDENCE standard compound; INTERNAL_ID 1064; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4317; ORIGINAL_PRECURSOR_SCAN_NO 4313 CONFIDENCE standard compound; INTERNAL_ID 1064; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4647; ORIGINAL_PRECURSOR_SCAN_NO 4645 CONFIDENCE standard compound; INTERNAL_ID 1064; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4713; ORIGINAL_PRECURSOR_SCAN_NO 4712 CONFIDENCE standard compound; INTERNAL_ID 1064; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4634; ORIGINAL_PRECURSOR_SCAN_NO 4633
2-nonene-4,6,8-triynal
An enynal that is nonenal with a double bond at position 2 and triple bonds at positions 4, 6, and 8.
Cyclo(ala-gly)
Cyclo(Ala-Gly), a metabolite of a mangrove endophytic fungus, Penicillium thomi, exhibits cytotoxicity against A549, HepG2 and HT29 cells. The IC50 values range from 9.5 to 18.1 μM[1].
METHYL-(4-METHYL-THIAZOL-2-YL)-AMINE HYDROCHLORIDE
2-methyl-4,5-dihydro-1H-imidazole-5-carboxylic acid
1-METHYL-4,5-DIHYDRO-1H-IMIDAZOLE-4-CARBOXYLIC ACID
2-Pyrimidinecarboxylic acid, 1,4,5,6-tetrahydro- (9CI)
naphthalene
An aromatic hydrocarbon comprising two fused benzene rings. It occurs in the essential oils of numerous plant species e.g. magnolia.
5-(1-amino-ethyl)-2,4-dihydro-[1,2,4]triazol-3-one
5-methylaminomethyl-2,4-dihydro-[1,2,4]triazol-3-one
1H-Imidazole-4-carboxylic acid, 4,5-dihydro-, methyl ester (9CI)
1,6-ANHYDRO-2,3-DIDEOXY-BETA-D-THREO-HEX-2-ENOPYRANOSE
1,6-ANHYDRO-2,3-DIDEOXY-BETA-D-ERYTHRO-HEX-2-ENOPRANOSE
Caramel
The substance obtained by controlled heat treatment of food-grade carbohydrates. Food-grade acids, alkalies, and salts may be used to assist carmelization. Food-grade antifoaming agents may be used in an amount not greater than that required to produce the intended effect. Consists essentially of colloidal aggregates that are dispersible in water but only partly dispersible in alcohol-water solutions. Depending upon the particular carmelizing agent used, may have a positive or negative colloidal charge in solution. (SciFinder).
(1S,3s,5R)-6-oxa-bicyclo[3.1.0]hexane-3-carboxylic acid
1H-Imidazole-2-carboxaldehyde, 1-hydroxy-, 3-oxide (9CI)
Methylenesuccinate(2-)
COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
azulen
D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D000893 - Anti-Inflammatory Agents D018501 - Antirheumatic Agents Azulene (Cyclopentacycloheptene) is as an isomer of naphthalene with high anti-HIV activity. Azulene, isolated from the distillation of chamomile oil, is a scaffold in medicinal chemistry[1][2][3]. Azulene (Cyclopentacycloheptene) is as an isomer of naphthalene with high anti-HIV activity. Azulene, isolated from the distillation of chamomile oil, is a scaffold in medicinal chemistry[1][2][3].
4-Hydroxy-1-pyrroline-2-carboxylate
The conjugate base of 4-hydroxy-1-pyrroline-2-carboxylic acid; major species at pH 7.3.
(2S,4R)-4-hydroxy-3,4-dihydro-2H-pyrrole-2-carboxylate
COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
5-Oxoprolinate
COVID info from COVID-19 Disease Map The conjugate base of 5-oxoproline. Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
1-Pyrroline-3-hydroxy-5-carboxylate
Conjugate base of 1-pyrroline-3-hydroxy-5-carboxylic acid.
(S)-4-hydroxy-1-pyrroline-2-carboxylate
A 1-pyrrolinecarboxylate that is the conjugate base of (S)-3-hydroxy-3,4-dihydro-2H-pyrrole-5-carboxylic acid, obtained by deprotonation of the carboxy group. Major species at pH 7.3.
thiouracil
D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D013956 - Antithyroid Agents A nucleobase analogue that is uracil in which the oxo group at C-2 is replaced by a thioxo group. C471 - Enzyme Inhibitor > C29574 - Nitric Oxide Synthase Inhibitor D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents 2-Thiouracil (Thiouracil) is an antithyroid compound. 2-Thiouracil can function as a highly specific melanoma seeker. 2-Thiouracil is a selective inhibitor of neuronal nitric oxide synthase (nNOS) with a Ki of 20 μM[1][2].
2-(2-Aminoethyl)thiazole
D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D017442 - Histamine Agonists
Citraconate(2-)
The dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of citraconic acid.
mesaconate(2-)
A dicarboxylic acid dianion that is the conjugate base of mesaconic acid.
5-methyl-2-(methylthio)furan
A member of the class of furans that is furan substituted by methyl and methylsulfanyl groups at positions 2 and 5, respectively. It is a metabolite found in coffee and human urine.
3-methylpiperazine-2,5-dione
A member of the class of 2,5-diketopiperazines that is piperazine substituted by oxo groups at positions 2 and 5, and by a methyl group at position 3.
5-hydroxyfuran-2-carboxylic acid
A hydroxy monocarboxylic acid that is furan substituted by a hydroxy group at position 5 and a carboxy group at position 2 respectively.
alpha-amino-gamma-cyanobutanoic acid
An alpha-amino acid that is 2-aminobutanoic acid substituted at position 4 by a cyano group.
itaconate(2-)
A dicarboxylic acid dianion that results from the deprotonation of both of the carboxylic acid groups of itaconic acid.
(3R,5S)-1-Pyrroline-3-hydroxy-5-carboxylate
The 1-pyrrolinecarboxylate formed by deprotonation of the carboxy group of (3R,5S)-1-pyrroline-3-hydroxy-5-carboxylic acid; principal microspecies at pH 7.3.
glutaconate(2-)
A pentenedioate that is the dianion obtained by the deprotonation of both the carboxy groups of glutaconic acid.
Aminooxyacetic acid (hemihydrochloride)
Aminooxyacetic acid (Carboxymethoxylamine) hemihydrochloride is a malate-aspartate shuttle (MAS) inhibitor which also inhibits the GABA degradating enzyme GABA-T.
5r,6s-osmundalactone
{"Ingredient_id": "HBIN011911","Ingredient_name": "5r,6s-osmundalactone","Alias": "NA","Ingredient_formula": "C6H8O3","Ingredient_Smile": "CC1C(C=CC(=O)O1)O","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "16244","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
Benzofulvene
{"Ingredient_id": "HBIN017782","Ingredient_name": "Benzofulvene","Alias": "NA","Ingredient_formula": "C10H8","Ingredient_Smile": "C=C1C=CC2=CC=CC=C12","Ingredient_weight": "128.17 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "39184","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "75581","DrugBank_id": "NA"}
