Exact Mass: 222.04793099999998
Exact Mass Matches: 222.04793099999998
Found 500 metabolites which its exact mass value is equals to given mass value 222.04793099999998,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
Isofraxidin
Isofraxidin, also known as 6,8-dimethoxy-7-hydroxycoumarin or 7-hydroxy-6,8-dimethoxy-2h-1-benzopyran-2-one, is a member of the class of compounds known as 7-hydroxycoumarins. 7-hydroxycoumarins are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton. Isofraxidin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Isofraxidin can be found in muskmelon, tarragon, and watermelon, which makes isofraxidin a potential biomarker for the consumption of these food products. Isofraxidin is a chemical compound found in a variety of plants including Eleutherococcus senticosus . Isofraxidin, a coumarin component from Acanthopanax senticosus, inhibits MMP-7 expression and cell invasion of human hepatoma cells. Isofraxidin inhibits the phosphorylation of ERK1/2 in hepatoma cells[1]. Isofraxidin attenuates the expression of iNOS and COX-2, Isofraxidinalso inhibits TLR4/myeloid differentiation protein-2 (MD-2) complex formation[2]. Isofraxidin, a coumarin component from Acanthopanax senticosus, inhibits MMP-7 expression and cell invasion of human hepatoma cells. Isofraxidin inhibits the phosphorylation of ERK1/2 in hepatoma cells[1]. Isofraxidin attenuates the expression of iNOS and COX-2, Isofraxidinalso inhibits TLR4/myeloid differentiation protein-2 (MD-2) complex formation[2].
Flavone
Flavone is the simplest member of the class of flavones that consists of 4H-chromen-4-one bearing a phenyl substituent at position 2. It has a role as a metabolite and a nematicide. Flavone is a natural product found in Grindelia hirsutula, Asphodeline damascena, and other organisms with data available. Quercetin is a flavonoid that forms the "backbone" for many other flavonoids, including the citrus flavonoids rutin, hesperidin, naringin and tangeritin. In studies, quercetin is found to be the most active of the flavonoids, and many medicinal plants owe much of their activity to their high quercetin content. Quercetin has demonstrated significant anti-inflammatory activity because of direct inhibition of several initial processes of inflammation. For example, it inhibits both the manufacture and release of histamine and other allergic/inflammatory mediators. In addition, it exerts potent antioxidant activity and vitamin C-sparing action. Flavone is an endogenous metabolite. Flavone is an endogenous metabolite.
Fraxidin
Fraxidin is a hydroxycoumarin. Fraxidin is a natural product found in Artemisia minor, Melilotus messanensis, and other organisms with data available. CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 2344 Fraxidin is a class of coumarin isolated from the roots of Jatropha podagrica, exhibits antibacterial activity against Bacillus subtilis with an inhibition zone of 12 mm at a concentration of 20 μg/disk[1][2]. Fraxidin is a class of coumarin isolated from the roots of Jatropha podagrica, exhibits antibacterial activity against Bacillus subtilis with an inhibition zone of 12 mm at a concentration of 20 μg/disk[1][2].
Isoflavone
Isoflavones are a class of phytochemicals related to the isoflavonoids. Isoflavones are produced almost exclusively by the members of the Fabaceae (i.e., Leguminosae, or bean) family. Soy isoflavones consumption has been related to a lower incidence of breast cancer and other common cancers. [Wikipedia]. Isoflavones is found in soy bean. Isoflavone, a soy phytoestrogen and a biologically active component, presents in several agriculturally important legumes such as soy, peanut, green peas, chick peas and alfalfa[1][2]. Isoflavone, a soy phytoestrogen and a biologically active component, presents in several agriculturally important legumes such as soy, peanut, green peas, chick peas and alfalfa[1][2].
Acetamiprid
D010575 - Pesticides > D007306 - Insecticides > D000073943 - Neonicotinoids D016573 - Agrochemicals CONFIDENCE standard compound; INTERNAL_ID 2327 CONFIDENCE standard compound; INTERNAL_ID 8448 CONFIDENCE standard compound; EAWAG_UCHEM_ID 2986 Acetamiprid is a neonicotinoid insecticide used worldwide. Acetamiprid is a nicotinic acetylcholine receptor (nAChR) agonist, and is shown to be associated with neuromuscular and reproductive disorders[1][2].
L-Cystathionine
Cystathionine is a dipeptide formed by serine and homocysteine. Cystathioninuria is a prominent manifestation of vitamin-B6 deficiency. The transsulfuration of methionine yields homocysteine, which combines with serine to form cystathionine, the proximate precursor of cysteine through the enzymatic activity of cystathionase. In conditions in which cystathionine gamma-synthase or cystathionase is deficient, for example, there is cystathioninuria. Although cystathionine has not been detected in normal human serum or plasma by most conventional methods, gas chromatographic/mass spectrometric methodology detected a mean concentration of cystathionine in normal human serum of 140 nM, with a range of 65 to 301 nM. Cystathionine concentrations in CSF have been 10, 1, and 0.5 uM, and "not detected". Only traces (i.e., <1 uM) of cystathionine are present in normal CSF.587. Gamma-cystathionase deficiency (also known as Cystathioninuria), which is an autosomal recessive disorder (NIH: 2428), provided the first instance in which, in a human, the major biochemical abnormality due to a defined enzyme defect was clearly shown to be alleviated by administration of large doses of pyridoxine. The response in gamma-cystathionase-deficient patients is not attributable to correction of a preexisting deficiency of this vitamin (OMMBID, Chap. 88). Isolated from Phallus impudicus (common stinkhorn) CONFIDENCE standard compound; INTERNAL_ID 146 KEIO_ID C019; [MS2] KO008910 KEIO_ID C047 KEIO_ID C019 Acquisition and generation of the data is financially supported in part by CREST/JST. CONFIDENCE standard compound; ML_ID 30 L-Cystathionine is a nonprotein thioether and is a key amino acid associated with the metabolic state of sulfur-containing amino acids. L-Cystathionine protects against Homocysteine-induced mitochondria-dependent apoptosis of vascular endothelial cells (HUVECs). L-Cystathionine plays an important role in cardiovascular protection[1][2]. L-Cystathionine is a nonprotein thioether and is a key amino acid associated with the metabolic state of sulfur-containing amino acids. L-Cystathionine protects against Homocysteine-induced mitochondria-dependent apoptosis of vascular endothelial cells (HUVECs). L-Cystathionine plays an important role in cardiovascular protection[1][2].
2-succinylbenzoate
O-succinylbenzoate, also known as 4-(2-carboxyphenyl)-4-oxobutyric acid or 2-(3-carboxypropionyl)benzoic acid, is a member of the class of compounds known as alkyl-phenylketones. Alkyl-phenylketones are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. O-succinylbenzoate is practically insoluble (in water) and a weakly acidic compound (based on its pKa). O-succinylbenzoate can be synthesized from benzoic acid. O-succinylbenzoate can also be synthesized into 4-(2-carboxyphenyl)-4-oxobutanoyl-CoA. O-succinylbenzoate can be found in a number of food items such as nectarine, green bean, japanese persimmon, and rye, which makes O-succinylbenzoate a potential biomarker for the consumption of these food products. O-succinylbenzoate may be a unique E.coli metabolite.
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
Tectoquinone
CONFIDENCE standard compound; INTERNAL_ID 1128; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9354; ORIGINAL_PRECURSOR_SCAN_NO 9353 CONFIDENCE standard compound; INTERNAL_ID 1128; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9397; ORIGINAL_PRECURSOR_SCAN_NO 9396 CONFIDENCE standard compound; INTERNAL_ID 1128; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9371; ORIGINAL_PRECURSOR_SCAN_NO 9370 CONFIDENCE standard compound; INTERNAL_ID 1128; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9424; ORIGINAL_PRECURSOR_SCAN_NO 9423 CONFIDENCE standard compound; INTERNAL_ID 1128; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9336; ORIGINAL_PRECURSOR_SCAN_NO 9335 CONFIDENCE standard compound; INTERNAL_ID 1128; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9398; ORIGINAL_PRECURSOR_SCAN_NO 9396 Tectoquinone (2-Methylanthraquinone) is a SARSCoV-2 main protease inhibitor against COVID-19. Tectoquinone exhibits strong mosquito larvicidal activity with the LC50 values of 3.3 and 5.4 μg/ml against A. aegypti and A. albopictus in 24 h, respectively[1][2]. Tectoquinone (2-Methylanthraquinone) is a SARSCoV-2 main protease inhibitor against COVID-19. Tectoquinone exhibits strong mosquito larvicidal activity with the LC50 values of 3.3 and 5.4 μg/ml against A. aegypti and A. albopictus in 24 h, respectively[1][2].
6-(2-Methoxyvinyl)benzo[1,3]dioxole-5-carboxylic acid
Butoxycarboxim
CONFIDENCE standard compound; INTERNAL_ID 789; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9424; ORIGINAL_PRECURSOR_SCAN_NO 9423 CONFIDENCE standard compound; INTERNAL_ID 789; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5083; ORIGINAL_PRECURSOR_SCAN_NO 5081 CONFIDENCE standard compound; INTERNAL_ID 789; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9354; ORIGINAL_PRECURSOR_SCAN_NO 9353 CONFIDENCE standard compound; INTERNAL_ID 789; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9336; ORIGINAL_PRECURSOR_SCAN_NO 9335 CONFIDENCE standard compound; INTERNAL_ID 789; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9398; ORIGINAL_PRECURSOR_SCAN_NO 9396 CONFIDENCE standard compound; INTERNAL_ID 789; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9371; ORIGINAL_PRECURSOR_SCAN_NO 9370
Aldoxycarb
CONFIDENCE standard compound; INTERNAL_ID 1312; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9354; ORIGINAL_PRECURSOR_SCAN_NO 9353 CONFIDENCE standard compound; INTERNAL_ID 1312; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9398; ORIGINAL_PRECURSOR_SCAN_NO 9396 CONFIDENCE standard compound; INTERNAL_ID 1312; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9336; ORIGINAL_PRECURSOR_SCAN_NO 9335 CONFIDENCE standard compound; INTERNAL_ID 1312; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9424; ORIGINAL_PRECURSOR_SCAN_NO 9423 CONFIDENCE standard compound; INTERNAL_ID 1312; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5200; ORIGINAL_PRECURSOR_SCAN_NO 5197 CONFIDENCE standard compound; INTERNAL_ID 1312; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9371; ORIGINAL_PRECURSOR_SCAN_NO 9370
Tert-Butylbicyclophosphorothionate
D002491 - Central Nervous System Agents > D000697 - Central Nervous System Stimulants > D003292 - Convulsants
3-Deoxy-D-Lyxo-Heptopyran-2-ularic Acid
Flavone
Quercetin is a flavonoid that forms the "backbone" for many other flavonoids, including the citrus flavonoids rutin, hesperidin, naringin and tangeritin. In studies, quercetin is found to be the most active of the flavonoids, and many medicinal plants owe much of their activity to their high quercetin content. Quercetin has demonstrated significant anti-inflammatory activity because of direct inhibition of several initial processes of inflammation. For example, it inhibits both the manufacture and release of histamine and other allergic/inflammatory mediators. In addition, it exerts potent antioxidant activity and vitamin C-sparing action. -- Wikipedia. CONFIDENCE standard compound; INTERNAL_ID 824; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9336; ORIGINAL_PRECURSOR_SCAN_NO 9335 CONFIDENCE standard compound; INTERNAL_ID 824; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9354; ORIGINAL_PRECURSOR_SCAN_NO 9353 CONFIDENCE standard compound; INTERNAL_ID 824; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9398; ORIGINAL_PRECURSOR_SCAN_NO 9396 CONFIDENCE standard compound; INTERNAL_ID 824; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9424; ORIGINAL_PRECURSOR_SCAN_NO 9423 CONFIDENCE standard compound; INTERNAL_ID 824; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9371; ORIGINAL_PRECURSOR_SCAN_NO 9370 CONFIDENCE standard compound; INTERNAL_ID 824; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9397; ORIGINAL_PRECURSOR_SCAN_NO 9396 Flavones (flavus = yellow), are a class of flavonoids based on the backbone of 2-phenylchromen-4-one (2-phenyl-1-benzopyran-4-one). Flavones is found in many foods, some of which are dill, feijoa, pomegranate, and rosemary. CONFIDENCE standard compound; INTERNAL_ID 8089 Flavone is an endogenous metabolite. Flavone is an endogenous metabolite.
anthracene-9-carboxylic acid
CONFIDENCE standard compound; INTERNAL_ID 8026
Isofraxidin
Isofraxidin is a hydroxycoumarin. Isofraxidin is a natural product found in Artemisia alba, Artemisia assoana, and other organisms with data available. Isofraxidin, a coumarin component from Acanthopanax senticosus, inhibits MMP-7 expression and cell invasion of human hepatoma cells. Isofraxidin inhibits the phosphorylation of ERK1/2 in hepatoma cells[1]. Isofraxidin attenuates the expression of iNOS and COX-2, Isofraxidinalso inhibits TLR4/myeloid differentiation protein-2 (MD-2) complex formation[2]. Isofraxidin, a coumarin component from Acanthopanax senticosus, inhibits MMP-7 expression and cell invasion of human hepatoma cells. Isofraxidin inhibits the phosphorylation of ERK1/2 in hepatoma cells[1]. Isofraxidin attenuates the expression of iNOS and COX-2, Isofraxidinalso inhibits TLR4/myeloid differentiation protein-2 (MD-2) complex formation[2].
isoflavon
Isoflavone is a simplest member of the class of isoflavones that is 4H-chromen-4-one in which the hydrogen at position 3 is replaced by a phenyl group. Isoflavone is a soy phytoestrogen and a biologically active component of several agriculturally important legumes such as soy, peanut, green peas, chick peas and alfalfa. Soybean is an exceptionally rich source of dietary isoflavones, where the average isoflavone content is 1-2 mg/gram. The main soy isoflavones are mostly present in glycosylated forms and include [DB01645], [DB13182], and glycitein, which accounts for approximately 50\\\\%, 40\\\\%, and 10\\\\%, respectively, of the total soybean isoflavone content. The clinical benefits of soy proteins have been studied and demonstrated for many years, with some evidence of soy products associated with a reduced incidences of coronary heart disease, atherosclerosis, type II diabetes mellitus, and breast and prostate cancer. While existing data are consistent or inadequate in supporting most of the suggested health benefits of consuming soy proteins and isoflavones, the trials investigating isoflavone as a potential treatment for atrophy, menopause, and postmenopausal symptoms are ongoing. Isoflavone is found as one of constituents in oral over-the-counter dietary supplements indicated for improved bone mass density and body fat regulation. Isoflavone is a natural product found in Astragalus mongholicus, Medicago sativa, and other organisms with data available. Isoflavone is a class of polyphenolic compounds derived from the Fabaceae family with potential phytoestrogenic, cholesterol-reducing, chemotherapeutic and antioxidant activity. In isoflavones the phenyl group on the benzopyran ring is in position 3 relative to the oxygen of the ring. Most isoflavones for human consumption and that are currently studied are derived from soy beans. 3-Phenylchromones. Isomeric form of FLAVONOIDS in which the benzene group is attached to the 3 position of the benzopyran ring instead of the 2 position. A simplest member of the class of isoflavones that is 4H-chromen-4-one in which the hydrogen at position 3 is replaced by a phenyl group. Isoflavone, a soy phytoestrogen and a biologically active component, presents in several agriculturally important legumes such as soy, peanut, green peas, chick peas and alfalfa[1][2]. Isoflavone, a soy phytoestrogen and a biologically active component, presents in several agriculturally important legumes such as soy, peanut, green peas, chick peas and alfalfa[1][2].
Fraxinol
Fraxinol is isolated from Lobelia chinensis[1]. Fraxinol is isolated from Lobelia chinensis[1].
Allocystathionine
Allocystathionine belongs to the class of organic compounds known as cysteines and cysteine derivatives. Cysteine and cysteine derivatives are compounds containing cysteine or a derivative thereof resulting from the reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Allocystathionine is a stereo-isomer of cystathionine. Both cystathionine and allocystathionine are modified amino acids generated by enzymic means from homocysteine and serine. Allocystathionine is a product of enzyme cystathionine synthetase (EC 2.5.1.48) which converts homocysteine into allocystathionine in the sulfur metabolism pathway. It is also the substrate of enzyme cystathionine beta-lyase (EC 4.4.1.8) in the same pathway (KEGG). Cystathionine and allocystathionine can be used by the enzymes cystathionine gamma-lyase (CTH), cysteine dioxygenase (CDO), and sulfinoalanine decarboxylase to produce hypotaurine and then taurine. Allocystathionine is a product of enzyme cystathionine synthetase [EC 2.5.1.48] which converts homocysteine to allocystathionine in the sulfur metabolism pathway. It is also the substrate of enzyme cystathionine beta-lyase [4.4.1.8] in the same pathway. (KEGG) [HMDB]
Cysteinyl-Threonine
Cysteinyl-Threonine is a dipeptide composed of cysteine and threonine. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. This dipeptide has not yet been identified in human tissues or biofluids and so it is classified as an Expected metabolite.
Threonylcysteine
Threonylcysteine is a dipeptide composed of threonine and cysteine. It is an incomplete breakdown product of protein digestion or protein catabolism. Dipeptides are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Some dipeptides are known to have physiological or cell-signalling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis.
1-(1-Propenylthio)propyl propyl disulfide
1-(1-Propenylthio)propyl propyl disulfide is found in onion-family vegetables. 1-(1-Propenylthio)propyl propyl disulfide is a constituent of Allium fistulosum (Welsh onion). Constituent of Allium fistulosum (Welsh onion). 1-(1-Propenylthio)propyl propyl disulfide is found in onion-family vegetables.
(E)-1-Propenyl 1-(propylthio)propyl disulfide
(Z)-1-Propenyl 1-(propylthio)propyl disulfide is found in onion-family vegetables. (Z)-1-Propenyl 1-(propylthio)propyl disulfide is a constituent of Allium fistulosum (Welsh onion). Constituent of Allium fistulosum (Welsh onion). (E)-1-Propenyl 1-(propylthio)propyl disulfide is found in onion-family vegetables.
S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate
S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate is a flavouring agent with hydrolysed vegetable-type aroma and flavour. Flavouring agent with hydrolysed vegetable-type aroma and flavour
2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane
2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane is a flavouring ingredient. Flavouring ingredient
2,4,6-Triethyl-1,3,5-trithiane
2,4,6-Triethyl-1,3,5-trithiane is a component of synthetic onion aroma obtained from propanal, H2S and NH3. Component of synthetic onion aroma obtained from propanal, H2S and NH3
Acetamiprid
D010575 - Pesticides > D007306 - Insecticides > D000073943 - Neonicotinoids D016573 - Agrochemicals Acetamiprid is a neonicotinoid insecticide used worldwide. Acetamiprid is a nicotinic acetylcholine receptor (nAChR) agonist, and is shown to be associated with neuromuscular and reproductive disorders[1][2].
Dioxidine
D009676 - Noxae > D009153 - Mutagens D000890 - Anti-Infective Agents
N-Chlorothylnitrosourea sarcosinamide
D000970 - Antineoplastic Agents
N-(Tetrahydro-2-oxo-3-thienyl)-3-pyridinecarboxamide
p-Coumaroyl glycolic acid
P-coumaroyl glycolic acid is a member of the class of compounds known as coumaric acid esters. Coumaric acid esters are aromatic compounds containing an ester derivative of coumaric acid. P-coumaroyl glycolic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). P-coumaroyl glycolic acid can be found in lentils, which makes P-coumaroyl glycolic acid a potential biomarker for the consumption of this food product.
Cystathione
Cystathione, also known as dl-cystathionine, belongs to cysteine and derivatives class of compounds. Those are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Cystathione is soluble (in water) and a moderately acidic compound (based on its pKa). Cystathione can be found in corn, which makes cystathione a potential biomarker for the consumption of this food product. Cystathione may be a unique E.coli metabolite.
Fraxinol
Fraxinol is a member of the class of compounds known as hydroxycoumarins. Hydroxycoumarins are coumarins that contain one or more hydroxyl groups attached to the coumarin skeleton. Fraxinol is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Fraxinol can be found in sour cherry, which makes fraxinol a potential biomarker for the consumption of this food product. Fraxinol is a natural product found in Elsholtzia bodinieri, Prunus prostrata, and other organisms with data available. Fraxinol is isolated from Lobelia chinensis[1]. Fraxinol is isolated from Lobelia chinensis[1].
Umckalin
Umckalin is a natural product found in Allamanda blanchetii, Diatenopteryx sorbifolia, and other organisms with data available.
8-Chloro-6-chloromethyl-2-methyl-2,6-octadien-1-ol
C10H16Cl2O (222.05781459999997)
(Z)-(-)-8-Chloro-6-chloromethyl-2-methyl-1,6-octadien-3-ol
C10H16Cl2O (222.05781459999997)
Isoflavone
Isoflavone, a soy phytoestrogen and a biologically active component, presents in several agriculturally important legumes such as soy, peanut, green peas, chick peas and alfalfa[1][2]. Isoflavone, a soy phytoestrogen and a biologically active component, presents in several agriculturally important legumes such as soy, peanut, green peas, chick peas and alfalfa[1][2].
Flavone
Annotation level-1 Flavone is an endogenous metabolite. Flavone is an endogenous metabolite.
Ac-2,12-Tridecadiene-4,6,8,10-tetrayne-1-ol|Tridecadien-(1,11)-tetrain-(3,5,7,9)-ol-(13)-acetat
3,4-dihydro-8-hydroxy-3-methyl-1 h -2-benzopyran-1-one-5-carboxylic acid
(+-)-2c-Chlor-1-hydroxy-cyclohexan-dicarbonsaeure-(1r.2t)|(+-)-2c-chloro-1-hydroxy-cyclohexane-dicarboxylic acid-(1r.2t)
Pisonin A
A member of the class of chromones that is chromone substituted by a hydroxy group at position 5 and methoxy groups at positions 6 and 7 respectively. It has been isolated from Pisonia aculeata.
(E)-3-methoxy-2-[3,4-(methylenedioxy)phenyl]propenoic acid
4-hydroxymethyl-5-(5-hydroxymethylfuran-2-ylmethylene)-5H-furan-2-one|ellipsoidone A
Arteminin
Arteminin is a natural product found in Artemisia apiacea and Artemisia carvifolia with data available.
1-Acetoxy-7-phenyl-heptatriin-(2,4,6)|1-Phenyl-heptatriin-(1,3,5)ol-(7)-acetat|7-Phenyl-heptatriin-(2,4,6)-ylacetat|7-phenylhepta-2,4,6-triynylacetate|Ac-7-Phenyl-2,4,6-heptatriyn-1-ol
Pisonin B
A member of the class of chromones that is chromone substituted by hydroxy groups at positions 5 and 7, a methoxy groups at position 6 and a methyl group at position 2. Isolated from Pisonia aculeata, it exhibits antitubercular activity.
methyl (3R)-3,4-dihydro-8-hydroxyisocoumarin-3-carboxylate|tenuissimasatin
6,7,9-Trihydroxy-3-methylcyclohepta[c]pyran-8(1H)-one
(Z)-2-<(4-hydroxyphenyl)methyl>but-2-enedioic acid
Tomentin
5-Hydroxy-6,7-dimethoxychromen-2-one is a natural product found in Artemisia capillaris, Artemisia annua, and Artemisia monosperma with data available.
2-Methylanthraquinone
2-methylanthraquinone is an anthraquinone that is 9,10-anthraquinone in which the hydrogen at position 2 is substituted by a methyl group. It is functionally related to a 9,10-anthraquinone. 2-Methylanthraquinone is a natural product found in Clausena heptaphylla, Ophiorrhiza pumila, and other organisms with data available. Tectoquinone (2-Methylanthraquinone) is a SARSCoV-2 main protease inhibitor against COVID-19. Tectoquinone exhibits strong mosquito larvicidal activity with the LC50 values of 3.3 and 5.4 μg/ml against A. aegypti and A. albopictus in 24 h, respectively[1][2]. Tectoquinone (2-Methylanthraquinone) is a SARSCoV-2 main protease inhibitor against COVID-19. Tectoquinone exhibits strong mosquito larvicidal activity with the LC50 values of 3.3 and 5.4 μg/ml against A. aegypti and A. albopictus in 24 h, respectively[1][2].
Isofraxidin
Annotation level-1 Isofraxidin, a coumarin component from Acanthopanax senticosus, inhibits MMP-7 expression and cell invasion of human hepatoma cells. Isofraxidin inhibits the phosphorylation of ERK1/2 in hepatoma cells[1]. Isofraxidin attenuates the expression of iNOS and COX-2, Isofraxidinalso inhibits TLR4/myeloid differentiation protein-2 (MD-2) complex formation[2]. Isofraxidin, a coumarin component from Acanthopanax senticosus, inhibits MMP-7 expression and cell invasion of human hepatoma cells. Isofraxidin inhibits the phosphorylation of ERK1/2 in hepatoma cells[1]. Isofraxidin attenuates the expression of iNOS and COX-2, Isofraxidinalso inhibits TLR4/myeloid differentiation protein-2 (MD-2) complex formation[2].
L-Cystathionine
A modified amino acid generated by enzymic means from L-homocysteine and L-serine. L-Cystathionine is a nonprotein thioether and is a key amino acid associated with the metabolic state of sulfur-containing amino acids. L-Cystathionine protects against Homocysteine-induced mitochondria-dependent apoptosis of vascular endothelial cells (HUVECs). L-Cystathionine plays an important role in cardiovascular protection[1][2]. L-Cystathionine is a nonprotein thioether and is a key amino acid associated with the metabolic state of sulfur-containing amino acids. L-Cystathionine protects against Homocysteine-induced mitochondria-dependent apoptosis of vascular endothelial cells (HUVECs). L-Cystathionine plays an important role in cardiovascular protection[1][2].
Cystathionine
A modified amino acid generated by enzymic means from homocysteine and serine. L-Cystathionine is a nonprotein thioether and is a key amino acid associated with the metabolic state of sulfur-containing amino acids. L-Cystathionine protects against Homocysteine-induced mitochondria-dependent apoptosis of vascular endothelial cells (HUVECs). L-Cystathionine plays an important role in cardiovascular protection[1][2]. L-Cystathionine is a nonprotein thioether and is a key amino acid associated with the metabolic state of sulfur-containing amino acids. L-Cystathionine protects against Homocysteine-induced mitochondria-dependent apoptosis of vascular endothelial cells (HUVECs). L-Cystathionine plays an important role in cardiovascular protection[1][2].
8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-5-carboxylic acid
6,8-dihydroxy-7-methoxy-3-methylisochromen-1-one
Fraxidin
Fraxidin is a hydroxycoumarin. Fraxidin is a natural product found in Artemisia minor, Melilotus messanensis, and other organisms with data available. Fraxidin, also known as 8-hydroxy-6,7-dimethoxy-2h-1-benzopyran-2-one, is a member of the class of compounds known as hydroxycoumarins. Hydroxycoumarins are coumarins that contain one or more hydroxyl groups attached to the coumarin skeleton. Fraxidin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Fraxidin can be found in durian and watermelon, which makes fraxidin a potential biomarker for the consumption of these food products. Fraxidin is a class of coumarin isolated from the roots of Jatropha podagrica, exhibits antibacterial activity against Bacillus subtilis with an inhibition zone of 12 mm at a concentration of 20 μg/disk[1][2]. Fraxidin is a class of coumarin isolated from the roots of Jatropha podagrica, exhibits antibacterial activity against Bacillus subtilis with an inhibition zone of 12 mm at a concentration of 20 μg/disk[1][2]. Isofraxidin, a coumarin component from Acanthopanax senticosus, inhibits MMP-7 expression and cell invasion of human hepatoma cells. Isofraxidin inhibits the phosphorylation of ERK1/2 in hepatoma cells[1]. Isofraxidin attenuates the expression of iNOS and COX-2, Isofraxidinalso inhibits TLR4/myeloid differentiation protein-2 (MD-2) complex formation[2]. Isofraxidin, a coumarin component from Acanthopanax senticosus, inhibits MMP-7 expression and cell invasion of human hepatoma cells. Isofraxidin inhibits the phosphorylation of ERK1/2 in hepatoma cells[1]. Isofraxidin attenuates the expression of iNOS and COX-2, Isofraxidinalso inhibits TLR4/myeloid differentiation protein-2 (MD-2) complex formation[2].
Aldicarb (sulfone)
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
(E)-1-Propenyl 1-(propylthio)propyl disulfide
Cyclonite
D010575 - Pesticides > D012378 - Rodenticides D053834 - Explosive Agents D016573 - Agrochemicals
1h-benzimidazole-5-carboxylic acid, 2,3-dihydro-2-thioxo-, ethyl ester
2,2,2-trifluoro-1-(4-isocyanatopiperidin-1-yl)ethanone
3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylic acid
2,2-DIMETHYL-7-NITRO-2H-BENZO[B][1,4]OXAZIN-3(4H)-ONE
ethyl 5-methyl-2-(trifluoromethyl)furan-3-carboxylate
4-pyrrol-1-ylpyridine-2-carboximidamide,hydrochloride
3-methyl-1,6-naphthyridine-2-carboximidamide,hydrochloride
7-methyl-1,8-naphthyridine-2-carboximidamide,hydrochloride
(5-CHLORO-1-METHYL-3-PHENYL-1H-PYRAZOL-4-YL)METHANOL
C11H11ClN2O (222.05598659999998)
2-(1H-IMIDAZOL-2-YL)-1-PHENYLETHANONE HYDROCHLORIDE
C11H11ClN2O (222.05598659999998)
4-Methoxybenzenediazonium tetrafluoroborate
C7H7BF4N2O (222.05875299999997)
2,2,2-Trifluoro-1-(3-fluoro-5-methoxyphenyl)ethanone
1-[2-(METHYLTHIO)-5-(TRIFLUOROMETHYL)PHENYL!HYDRAZINE, TECH
4(3H)-Pyrimidinone, 2-(1-methylethoxy)-6-(trifluoromethyl)-
Ethyl 1-Methyl-3-(Trifluoromethyl)-1H-Pyrazole-4-Carboxylate
hexamethylcyclotrisiloxane
C6H18O3Si3 (222.05637180000002)
D001697 - Biomedical and Dental Materials
6-(Chloromethyl)-2-(2-pyrazinyl)-4(3H)-pyrimidinone
C9H7ClN4O (222.03083619999998)
METHYL 3-METHYL-5-(5-METHYLISOXAZOL-3-YL)ISOXAZOLE-4-CARBOXYLATE
4-(Trifluoromethyl)quinoline-2-carbonitrile
C11H5F3N2 (222.04048059999997)
[3-hydroxy-5-(trifluoromethoxy)phenyl]boronic acid
6-amidino-2-naphthol, hydrochloride
C11H11ClN2O (222.05598659999998)
1-(2,4-DIFLUOROPHENYL)-2-(1H-IMIDAZOL-1-YL)-1-ETHANONE
C11H8F2N2O (222.06046619999998)
Methyl(2-(3-cyclohexenyl)ethyl)dichlorosilane
C9H16Cl2Si (222.03982760000002)
6-BROMO-INDAN-1-YLAMINEHYDROCHLORIDE
C11H11ClN2O (222.05598659999998)
Ethyl 1-methyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
5-(2,2,2-Trifluoroacetamido)-1H-pyrazole-4-carboxamide
2,2-DIMETHYL-6-NITRO-3,4-DIHYDRO-2H-BENZO[1,4]OXAZINE-ONE
3-(2-Chloroethyl)-2-methylpyrido[1,2-a]pyrimidin-4-one
C11H11ClN2O (222.05598659999998)
3-(1H-benzimidazol-2-yl)-2,3-dihydroxypropanoic acid
(S)-2-AMINO-3-(4-HYDROXY-2,6-DIMETHYLPHENYL)PROPANOICACIDHYDROCHLORIDE
1-(2-Methoxyethyl)-1H-pyrido[2,3-d][1,3]oxazine-2,4-dione
METHYL 4-(METHYLTHIO)-1H-PYRROLO[3,2-C]PYRIDINE-2-CARBOXYLATE
3-(4-Chlorophenyl)-5-propyl-1,2,4-oxadiazole
C11H11ClN2O (222.05598659999998)
2-TRIFLUOROMETHYLQUINOLINE-6-CARBONITRILE
C11H5F3N2 (222.04048059999997)
2-(3-TRIFLUOROBENZYLIDENE)-MALONONITRILE
C11H5F3N2 (222.04048059999997)
(1-(4-Chlorobenzyl)-1H-imidazol-2-yl)methanol
C11H11ClN2O (222.05598659999998)
METHYL 4-(METHYLTHIO)-1H-PYRROLO[2,3-B]PYRIDINE-2-CARBOXYLATE
1,3-DIHYDRO-IMIDAZOL-2-ONE-5-(3-FLUORO) PHENYL-4-CARBOXYLIC ACID
2-ALLYL-6-(METHYLTHIO)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3(2H)-ONE
2-CHLORO-3-METHYL-6-(PYRIMIDIN-4-YL)PYRIMIDIN-4(3H)-ONE
C9H7ClN4O (222.03083619999998)
6,7-DIHYDRO-2H,5H,5H-SPIRO[1-BENZOTHIOPHENE-4,4-IMIDAZOLIDINE]-2,5-DIONE
2-(4-ACETAMINO-3-CHLOROPHENYL)PROPIONITRILE
C11H11ClN2O (222.05598659999998)
5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-4-thione
2,2-DIMETHYL-6-NITRO-2H-BENZO[E][1,3]OXAZIN-4(3H)-ONE
4-Chloro-N-(4-cyanophenyl)butanamide
C11H11ClN2O (222.05598659999998)
4-amino-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
4-amino-5-(2-methoxyphenyl)-2H-1,2,4-triazole-3-thione
METHYL 2-{[(2E)-2-(HYDROXYIMINO)ETHANOYL]AMINO}BENZOATE
(1S,3S,5S)-2-Azabicyclo[3.1.0]hexane-3-carboxamide methanesulfonate
7-Benzothiazolecarboxylicacid,2-amino-,ethylester(9CI)
7-METHOXY-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID METHYL ESTER
(5aS,10aS)-1H,5H-Dihydro-dipyrrolo[1,2-a:1,2-d]pyrazine-3,5,8,10(2H,5aH,10aH)-tetrone
5,6,7,8-Tetrahydropyrido[4,3-d]pyrimidin-2-amine dihydrochloride
4-(4-Chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-butanone
C11H11ClN2O (222.05598659999998)
2-(4-TRIFLUOROBENZYLIDENE)-MALONONITRILE
C11H5F3N2 (222.04048059999997)
[1]Benzothieno[2,3-d]pyrimidine-2,4(1H,3H)-dione,5,6,7,8-tetrahydro-
6-METHOXY-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID METHYL ESTER
4-(4-chlorophenoxy)-3,5-dimethyl-1h-pyrazole
C11H11ClN2O (222.05598659999998)
1-(7-NITRO-1,2,3,4-TETRAHYDROISOQUINOLIN-3-YL)ETHENOL
Methyl 5-chloro-5-deoxy-2,3-O-isopropylidene-β-D-ribofuranoside
2,2-Dimethyl-5-nitro-2H-benzo[b][1,4]oxazin-3(4H)-one
[2-(3-Methoxy-4-nitro-1H-pyrazol-1-yl)ethyl]amine hydrochloride
(4-chloro-3-(o-tolyl)-1H-pyrazol-5-yl)Methanol
C11H11ClN2O (222.05598659999998)
2,2,2-trifluoro-1-(5-fluoro-2-methoxyphenyl)ethanone
Methyl 3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylate
5-(3-Chloropropyl)-3-phenyl-1,2,4-oxadiazole
C11H11ClN2O (222.05598659999998)
n-(2-chloropyridin-3-yl)-1h-imidazole-5-carboxamide
C9H7ClN4O (222.03083619999998)
4-(3-FURAN-2-YL-[1,2,4]OXADIAZOL-5-YL)-BUTYRIC ACID
2,2,2-trifluoro-1-(3-fluoro-4-methoxyphenyl)ethanone
2,2-DIMETHYL-7-NITRO-2H-BENZO[E][1,3]OXAZIN-4(3H)-ONE
Methyl 3-(1,3-benzodioxol-5-yl)-2-oxiranecarboxylate
METHYL 7-FLUORO-3-OXO-3,4-DIHYDROQUINOXALINE-2-CARBOXYLATE
3-amino-2-(2,4-difluorophenoxy)pyridine
C11H8F2N2O (222.06046619999998)
1-(5-chloro-2,6-dimethyl-1,8-naphthyridin-7-yl)hydrazine
Sarmustine
C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C2842 - DNA Binding Agent D000970 - Antineoplastic Agents
3,4-Dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-carboxylic acid
3-[(mesyloxy)methyl]-5,5-dimethyldihydro-2(3H)-furanone
8-Hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-5-carboxylic acid
Tectochinon
Tectoquinone (2-Methylanthraquinone) is a SARSCoV-2 main protease inhibitor against COVID-19. Tectoquinone exhibits strong mosquito larvicidal activity with the LC50 values of 3.3 and 5.4 μg/ml against A. aegypti and A. albopictus in 24 h, respectively[1][2]. Tectoquinone (2-Methylanthraquinone) is a SARSCoV-2 main protease inhibitor against COVID-19. Tectoquinone exhibits strong mosquito larvicidal activity with the LC50 values of 3.3 and 5.4 μg/ml against A. aegypti and A. albopictus in 24 h, respectively[1][2].
Phytodolor
Isofraxidin, a coumarin component from Acanthopanax senticosus, inhibits MMP-7 expression and cell invasion of human hepatoma cells. Isofraxidin inhibits the phosphorylation of ERK1/2 in hepatoma cells[1]. Isofraxidin attenuates the expression of iNOS and COX-2, Isofraxidinalso inhibits TLR4/myeloid differentiation protein-2 (MD-2) complex formation[2]. Isofraxidin, a coumarin component from Acanthopanax senticosus, inhibits MMP-7 expression and cell invasion of human hepatoma cells. Isofraxidin inhibits the phosphorylation of ERK1/2 in hepatoma cells[1]. Isofraxidin attenuates the expression of iNOS and COX-2, Isofraxidinalso inhibits TLR4/myeloid differentiation protein-2 (MD-2) complex formation[2].
(2R)-2-azaniumyl-4-{[(2R)-2-azaniumyl-2-carboxylatoethyl]sulfanyl}butanoate
(2S)-2-azaniumyl-4-[(2S)-2-azaniumyl-2-carboxylatoethyl]sulfanylbutanoate
2-[(Z)-3-carboxy-3-oxoprop-1-enyl]-5-methyl-6-oxo-1H-pyridin-3-olate
C10H8NO5- (222.04024579999998)
(3R)-4-(2-aminophenyl)-3-hydroxy-2,4-dioxobutanoate
C10H8NO5- (222.04024579999998)
(2S,4R,5R,6S)-2,4,5-trihydroxyoxane-2,6-dicarboxylic acid
7,8-Dihydro-7,8-dihydroxykynurenate
C10H8NO5- (222.04024579999998)
Se-butyl pentaneselenoate
An organoselenium compound obtained by the formal condensation of butane-1-selenol with pentanoic acid.
(E)-3-(6-hydroxy-7-methoxy-1,3-benzodioxol-5-yl)prop-2-enal
(E)-3-(7-hydroxy-6-methoxy-1,3-benzodioxol-5-yl)prop-2-enal
Tert-Butylbicyclophosphorothionate
D002491 - Central Nervous System Agents > D000697 - Central Nervous System Stimulants > D003292 - Convulsants
(1S,2R)-3-(4-chlorophenyl)cyclohexa-3,5-diene-1,2-diol
L-cystathionine dizwitterion
Dizwitterionic form of L-cystathionine arising from transfer of two protons from the carboxy to the amino groups; major species at pH 7.3.
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoate
A dioxo monocarboxylic acid anion that is the conjugate base of 4-(2-amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid resulting from the deprotonation of the carboxy group. Major species at pH 7.3.
GPCR agonist-2
GPCR agonist-2 (Compound 5j) is a GPCR GPR109b (HM74) agonist, with a pEC50 value of 6.51. GPCR agonist-2 can be used for research of lipid disorders[1].
5,6-dihydroxy-4-(hydroxymethyl)-2-methylcyclohepta[b]furan-7-one
(3'r)-5'-hydroxy-5-(hydroxymethyl)-2'-oxo-3',4'-dihydro-[1,3'-bipyrrole]-2-carbaldehyde
[(3z)-3-(chloromethylidene)-2h-1-benzoxepin-7-yl]methanol
(3r,6z)-8-chloro-6-(chloromethyl)-2-methylocta-1,6-dien-3-ol
C10H16Cl2O (222.05781459999997)
(2z)-2-[(4-hydroxyphenyl)methyl]but-2-enedioic acid
methyl (3r,4r,5s,6r)-6-chloro-3,4,5-trihydroxycyclohex-1-ene-1-carboxylate
7-hydroxy-5-methoxy-6-methyl-1-oxo-3h-2-benzofuran-4-carbaldehyde
(5z)-4-(hydroxymethyl)-5-{[5-(hydroxymethyl)furan-2-yl]methylidene}furan-2-one
6-hydroxy-3-(hydroxymethyl)-8-methoxyisochromen-1-one
1-propenyl 1-(propylthio)propyl disulfide,9ci; (z)-form
{"Ingredient_id": "HBIN002998","Ingredient_name": "1-propenyl 1-(propylthio)propyl disulfide,9ci; (z)-form","Alias": "NA","Ingredient_formula": "C9H18S3","Ingredient_Smile": "NA","Ingredient_weight": "222.43","OB_score": "NA","CAS_id": "137363-92-9","SymMap_id": "NA","TCMID_id": "NA","TCMSP_id": "NA","TCM_ID_id": "9106","PubChem_id": "NA","DrugBank_id": "NA"}
4-o-acetyl-caffeic acid
{"Ingredient_id": "HBIN010738","Ingredient_name": "4-o-acetyl-caffeic acid","Alias": "NA","Ingredient_formula": "C11H10O5","Ingredient_Smile": "CC(=O)OC1=C(C=C(C=C1)C=CC(=O)O)O","Ingredient_weight": "222.19 g/mol","OB_score": "31.73730167","CAS_id": "NA","SymMap_id": "SMIT12835","TCMID_id": "NA","TCMSP_id": "MOL012019","TCM_ID_id": "NA","PubChem_id": "14818630","DrugBank_id": "NA"}
5,6-dimethoxy-7-hydroxycoumarin
{"Ingredient_id": "HBIN011142","Ingredient_name": "5,6-dimethoxy-7-hydroxycoumarin","Alias": "NA","Ingredient_formula": "C11H10O5","Ingredient_Smile": "COC1=C2C=CC(=O)OC2=CC(=C1OC)O","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "6235","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
7-hydroxy-6,8-dimethoxy coumarin
{"Ingredient_id": "HBIN013251","Ingredient_name": "7-hydroxy-6,8-dimethoxy coumarin","Alias": "NA","Ingredient_formula": "C11H10O5","Ingredient_Smile": "COC1=C(C(=C2C(=C1)C(=O)C=CO2)OC)O","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "10016","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
6-hydroxy-3-(hydroxymethyl)-8-methoxychromen-2-one
methyl (3r,4r,5r,6s)-6-chloro-3,4,5-trihydroxycyclohex-1-ene-1-carboxylate
methyl 2-[(1s)-4-hydroxy-3-oxo-1h-2-benzofuran-1-yl]acetate
(4e)-2-hydroxy-5-(4-hydroxyphenyl)-3-oxopent-4-enoic acid
6,8-dihydroxy-4-(hydroxymethyl)-3-methylisochromen-1-one
(5s,6r,10s)-6-hydroxy-10-methyl-3-methylidene-2-oxaspiro[4.5]dec-8-ene-1,4,7-trione
(2r)-2-amino-3-{[(2r)-2-amino-2-carboxyethyl]sulfanyl}butanoic acid
2-(2h-1,3-benzodioxol-5-yl)-3-methoxyprop-2-enoic acid
5-hydroxy-2-(hydroxymethyl)-7-methoxychromen-4-one
2-amino-3-[(2-amino-2-carboxyethyl)sulfanyl]butanoic acid
6,8-dihydroxy-3-(hydroxymethyl)-7-methylisochromen-1-one
3,5-dihydroxy-7-(hydroxymethyl)-2-methylchromen-4-one
methyl 2-(4-hydroxy-3-oxo-1h-2-benzofuran-1-yl)acetate
6,8-dihydroxy-3-(hydroxymethyl)-4-methylisochromen-1-one
methyl 6-chloro-3,4,5-trihydroxycyclohex-1-ene-1-carboxylate
4-hydroxy-6-methoxy-7-methyl-3-oxo-1h-2-benzofuran-5-carbaldehyde
(3s)-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-2-benzopyran-5-carboxylic acid
(2e)-2-(2h-1,3-benzodioxol-5-yl)-3-methoxyprop-2-enoic acid
2-[2-(1-carboxyethylidene)hydrazin-1-yl]benzoic acid
methyl (3s,4s,5r,6s)-6-chloro-3,4,5-trihydroxycyclohex-1-ene-1-carboxylate
(2s)-2-hydroxy-2-[3-(methylsulfanyl)propyl]butanedioic acid
8-chloro-6-(chloromethyl)-2-methylocta-1,6-dien-3-ol
C10H16Cl2O (222.05781459999997)
8-hydroxy-2-methyl-4-oxo-2,3-dihydro-1-benzopyran-6-carboxylic acid
4,6-dihydroxy-7-(hydroxymethyl)-3-methylchromen-2-one
(3r)-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-2-benzopyran-5-carboxylic acid
6-hydroxy-10-methyl-3-methylidene-2-oxaspiro[4.5]dec-8-ene-1,4,7-trione
7-methoxy-6-methyl-1-oxo-3h-2-benzofuran-4-carboxylic acid
[3-(chloromethylidene)-2h-1-benzoxepin-7-yl]methanol
methyl (3s,4s,5s,6s)-6-chloro-3,4,5-trihydroxycyclohex-1-ene-1-carboxylate
(2e,6z)-8-chloro-6-(chloromethyl)-2-methylocta-2,6-dien-1-ol
C10H16Cl2O (222.05781459999997)
5'-hydroxy-5-(hydroxymethyl)-2'-oxo-3',4'-dihydro-[1,3'-bipyrrole]-2-carbaldehyde
8-hydroxy-3-methyl-1-oxo-3,4-dihydro-2-benzopyran-5-carboxylic acid
methyl 2-[(1r)-4-hydroxy-3-oxo-1h-2-benzofuran-1-yl]acetate
8-chloro-6-(chloromethyl)-2-methylocta-2,6-dien-1-ol
C10H16Cl2O (222.05781459999997)