Exact Mass: 162.0317
Exact Mass Matches: 162.0317
Found 500 metabolites which its exact mass value is equals to given mass value 162.0317,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
Umbelliferone
Umbelliferone is a hydroxycoumarin that is coumarin substituted by a hydroxy group ay position 7. It has a role as a fluorescent probe, a plant metabolite and a food component. Umbelliferone is a natural product found in Ficus septica, Artemisia ordosica, and other organisms with data available. See also: Chamomile (part of). Occurs widely in plants including Angelica subspecies Phytoalexin of infected sweet potato. Umbelliferone is found in many foods, some of which are macadamia nut, silver linden, quince, and capers. Umbelliferone is found in anise. Umbelliferone occurs widely in plants including Angelica species Phytoalexin of infected sweet potat A hydroxycoumarin that is coumarin substituted by a hydroxy group ay position 7. [Raw Data] CB220_Umbelliferone_pos_50eV_CB000077.txt [Raw Data] CB220_Umbelliferone_pos_40eV_CB000077.txt [Raw Data] CB220_Umbelliferone_pos_30eV_CB000077.txt [Raw Data] CB220_Umbelliferone_pos_10eV_CB000077.txt [Raw Data] CB220_Umbelliferone_pos_20eV_CB000077.txt [Raw Data] CB220_Umbelliferone_neg_40eV_000039.txt [Raw Data] CB220_Umbelliferone_neg_10eV_000039.txt [Raw Data] CB220_Umbelliferone_neg_30eV_000039.txt [Raw Data] CB220_Umbelliferone_neg_20eV_000039.txt Umbelliferone. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=93-35-6 (retrieved 2024-07-12) (CAS RN: 93-35-6). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). Umbelliferone (7-Hydroxycoumarin), a natural product of the coumarin family, is a fluorescing compound which can be used as a sunscreen agent. Umbelliferone (7-Hydroxycoumarin), a natural product of the coumarin family, is a fluorescing compound which can be used as a sunscreen agent.
4-Hydroxycoumarin
4-hydroxycoumarin is a hydroxycoumarin that is coumarin in which the hydrogen at position 4 is replaced by a hydroxy group. It is a conjugate acid of a 4-hydroxycoumarin(1-). 4-Hydroxycoumarin is a natural product found in Vitis vinifera, Ruta graveolens, and Apis cerana with data available. CONFIDENCE Reference Standard (Level 1); NaToxAq - Natural Toxins and Drinking Water Quality - From Source to Tap (https://natoxaq.ku.dk) D006401 - Hematologic Agents > D000925 - Anticoagulants > D015110 - 4-Hydroxycoumarins CONFIDENCE standard compound; INTERNAL_ID 2312 4-Hydroxycoumarin, a coumarin derivative, is one of the most versatile heterocyclic scaffolds and is frequently applied in the synthesis of various organic compounds. 4-Hydroxycoumarin possesses both electrophilic and nucleophilic properties. 4-Hydroxycoumarin derivatives are employed as the anticoagulant, antibacterial, antifungal, antiviral, antitumor, antiprotozoal, insecticidal, antimycobacterial, antimutagenic, antioxidant, anti-inflammatory agents, HIV protease inhibitors and tyrosine kinase inhibitors[1]. 4-Hydroxycoumarin, a coumarin derivative, is one of the most versatile heterocyclic scaffolds and is frequently applied in the synthesis of various organic compounds. 4-Hydroxycoumarin possesses both electrophilic and nucleophilic properties. 4-Hydroxycoumarin derivatives are employed as the anticoagulant, antibacterial, antifungal, antiviral, antitumor, antiprotozoal, insecticidal, antimycobacterial, antimutagenic, antioxidant, anti-inflammatory agents, HIV protease inhibitors and tyrosine kinase inhibitors[1].
Allicin
Allicin is found in garden onion. Allicin is isolated from garlic (Allium sativum). Nutriceutical Allicin is an organic compound obtained from garlic. It is also obtainable from onions, and other species in the family Alliaceae. It was first isolated and studied in the laboratory by Chester J. Cavallito in 1944. This colourless liquid has a distinctively pungent smell. This compound exhibits antibacterial and anti-fungal properties. Allicin is garlics defence mechanism against attacks by pests Allicin is a sulfoxide and a botanical anti-fungal agent. It has a role as an antibacterial agent. Allicin has been used in trials studying the treatment of Follicular Lymphoma. Allicin is a natural product found in Allium chinense, Allium nutans, and other organisms with data available. See also: Garlic (part of). D057847 - Lipid Regulating Agents > D000960 - Hypolipidemic Agents D000975 - Antioxidants > D016166 - Free Radical Scavengers D020011 - Protective Agents > D000975 - Antioxidants Isolated from garlic (Allium sativum). Nutriceutical D009676 - Noxae > D000963 - Antimetabolites D000890 - Anti-Infective Agents D007004 - Hypoglycemic Agents Allicin (diallyl thiosulfinate) is isolated from garlic including Diallyl monosulfide, Diallyl disulfide, Diallyl trisulfide, Diallyl tetrasulfide, and Methyl allyl disulphide etc. They accounts for 98\\% of the extract. Allicin (diallyl thiosulfinate) has highly potent antimicrobial activity, and inhibits growth of a variety of microorganisms, among them antibiotic-resistant strains[1][2]. Allicin (diallyl thiosulfinate) is isolated from garlic including Diallyl monosulfide, Diallyl disulfide, Diallyl trisulfide, Diallyl tetrasulfide, and Methyl allyl disulphide etc. They accounts for 98\% of the extract. Allicin (diallyl thiosulfinate) has highly potent antimicrobial activity, and inhibits growth of a variety of microorganisms, among them antibiotic-resistant strains[1][2].
3-hydroxy-3-methylglutarate
3-Hydroxymethylglutaric acid is an "off-product" intermediate in the leucine degradation process. It is produced by defective or inefficient versions of 3-hydroxy-3-methylglutaryl-CoA lyase, an enzyme that normally catalyzes the conversion of 3-hydroxy-3-methylglutaryl-CoA to acetyl-CoA and acetoacetate. If this enzyme is defective, 3-hydroxy-3-methylglutaryl-CoA will accumulate in the mitochondria. Increased concentrations of 3-hydroxy-3-methylglutaryl-CoA can lead to a disruption of the esterified CoA:free CoA ratio and ultimately to mitochondrial toxicity. Detoxification of these CoA end products occurs via the transfer of the 3-hydroxymethylglutaryl moiety to carnitine, forming 3-hydroxymethylglutaric-carnitine, which is then transferred across the inner mitochondrial membrane where 3-hydroxymethylglutaric acid is released as the free acid. 3-Hydroxymethylglutaric acid has been found to accumulate in the urine of patients affected by 3-Hydroxy-3-methylglutaric aciduria, a rare inborn error of metabolism (OMIM: 246450). 3-Hydroxy-3-methylglutaric aciduria is caused by significantly reduced enzyme activity of the intramitochondrial 3-hydroxy-3-methylglutaryl-CoA lyase (EC 4.1.3.4), the enzyme that catalyzes the final step of leucine degradation. This enzyme also plays a key role in ketone body formation. The profile of urinary organic acids for individuals with 3-hydroxy-3-methylglutaric aciduria is different from that of the other identified defects of leucine degradation, such as maple syrup urine disease (OMIM: 248600), isovaleric acidemia (OMIM: 243500), and methylcrotonylglycinemia (OMIM: 210200). The urinary organic acid profile of 3-hydroxy-3-methylglutaric aciduria includes elevated concentrations of 3-hydroxy-3-isovaleric, 3-hydroxy-3-methylglutaric, 3-methylglutaconic, and 3-methylglutaric acids (PMID: 10916782, 9658458, 3063529). Clinical manifestations of 3-hydroxy-3-methylglutaric aciduria include hepatomegaly, lethargy, coma, and apnea. Biochemically, there is a characteristic absence of ketosis with hypoglycemia, acidosis, hypertransaminasemia, and variable hyperammonemia. Therefore, when present in sufficiently high concentrations, 3-hydroxymethylglutaric 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. As noted above, chronically high levels of 3-hydroxymethylglutaric acid are associated with the inborn error of metabolism 3-hydroxy-3-methylglutaryl-CoA lyase deficiency. 3-Hydroxymethylglutaric acid is an organic acid. 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, liver, and kidney abnormalities, 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. 3-hydroxymethylglutaric acid, also known as meglutol or dicrotalic acid, is a member of the class of compounds known as hydroxy fatty acids. Hydroxy fatty acids are fatty acids in which the chain bears a hydroxyl group. 3-hydroxymethylglutaric acid is soluble (in water) and a weakly acidic compound (based on its pKa). 3-hydroxymethylglutaric acid can be synthesized from glutaric acid. 3-hydroxymethylglutaric acid is also a parent compound for other transformation products, including but not limited to, viscumneoside VII, viscumneoside IV, and yanuthone D. 3-hydroxymethylglutaric acid can be found in flaxseed, which makes 3-hydroxymethylglutaric acid a potential biomarker for the consumption of this food product. 3-hydroxymethylglutaric acid can be found primarily in saliva and urine. 3-hydroxymethylglutaric acid is a non-carcinogenic (not listed by IARC) potentially toxic compound. Chronically high levels of 3-hydroxymethylglutaric acid are associated with the inborn error of metabolism: 3-Hydroxy-3-Methylglutaryl-CoA Lyase Deficiency (T3DB). Meglutol is an antilipidemic agent that lowers cholesterol, triglycerides, and serum beta-lipoproteins and phospholipids, and inhibits hydroxymethylglutaryl-CoA reductase activity, which is the rate-limiting enzyme in cholesterol biosynthesis. Meglutol is an antilipidemic agent that lowers cholesterol, triglycerides, and serum beta-lipoproteins and phospholipids, and inhibits hydroxymethylglutaryl-CoA reductase activity, which is the rate-limiting enzyme in cholesterol biosynthesis.
Methomyl
D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D002800 - Cholinesterase Inhibitors C471 - Enzyme Inhibitor > C47792 - Acetylcholinesterase Inhibitor Methomyl is an Agricultural insecticide and nematocid CONFIDENCE standard compound; EAWAG_UCHEM_ID 2942 CONFIDENCE standard compound; INTERNAL_ID 2619 D010575 - Pesticides > D007306 - Insecticides D004791 - Enzyme Inhibitors D016573 - Agrochemicals
Diethyl dicarbonate
Diethyl dicarbonate is formerly used as a fermentation inhibitor and preservative for wines, soft drinks and fruit juices. No longer permitted as a food additive. Formerly used as a fermentation inhibitor and preservative for wines, soft drinks and fruit juices. No longer permitted as a food additive.
4-Hydroxy-2-oxoglutaric acid
4-Hydroxy-2-ketoglutaric acid is a substrate for Fructose-bisphosphate aldolase A. [HMDB] 4-Hydroxy-2-ketoglutaric acid is a substrate for Fructose-bisphosphate aldolase A.
2-Hydroxyadipic acid
2-Hydroxyadipic acid is a hydroxy-dicarboxylic acid formed by the reduction of 2-ketoadipic acid. A deficiency of 2-ketoadipic dehydrogenase causes 2-ketoadipic acidemia or 2-oxoadipic acidemia (OMIM: 245130), a genetic disorder characterized by accumulation and excretion of 2-hydroxyadipic acid (with 2-ketoadipic and 2-aminoadipic) (OMMBID - The Online Metabolic and Molecular Bases of Inherited Disease, CH.95). When present in sufficiently high levels, 2-hydroxyadipic 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 2-hydroxyadipic acid are associated with at least three inborn errors of metabolism including 2-oxoadipic acidemia, 2-aminoadipic aciduria, and 2-oxoadipic aciduria. 2-Hydroxyadipic acid is an organic acid. 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. 2-Hydroxyadipic acid is a hydroxy-dicarboxylic acid formed by the reduction of 2-ketoadipic acid. Deficiency of 2-ketoadipic dehydrogenase causes 2-ketoadipic acidemia (OMIM 245130), a condition characterized by accumulation and excretion of 2-hydroxyadipic acid (with 2-ketoadipic and 2-aminoadipic) probably without adverse phenotypic effects.(OMMBID - The Metabolic and Molecular Bases of Inherited Disease, CH.95). A method involving derivatization and combined gas chromatography--mass spectrometry has been recently developed to separate the enantiomers of 3-hydroxyadipic acid (PMID: 3980660). It has been shown that 3-hydroxyadipic acid excreted in urine consists of at least 95\\\% of the L-enantiomer. This finding supports the hypothesis that dicarboxylic acids are degraded by ordinary beta-oxidation, and indicates that adipic acid may be converted into succinic acid. (PMID: 3980660) [HMDB] 2-Hydroxyadipic acid is an organic acid, formed by the reduction of 2-ketoadipic acid.
2-Hydroxy-2-ethylsuccinic acid
2-Hydroxy-2-ethylsuccinic acid belongs to the family of Hydroxy Fatty Acids. These are fatty acids in which the chain bears an hydroxyl group.
D-1,5-Anhydrofructose
D-1,5-Anhydrofructose is found in fruits. D-1,5-Anhydrofructose is isolated from Morchella vulgaris (morel). Isolated from Morchella vulgaris (morel). D-1,5-Anhydrofructose is found in fruits.
1-Tridecene-3,5,7,9,11-pentayne
1-Tridecene-3,5,7,9,11-pentayne is found in burdock. 1-Tridecene-3,5,7,9,11-pentayne is found in leaves, flowers and seeds of numerous species e.g. Valeriana officinalis (valerian Found in leaves, flowers and seeds of numerous subspecies e.g. Valeriana officinalis (valerian)
1,2-Dihydroxy-3-keto-5-methylthiopentene
At physiological pH, this molecule, 1,2-dihydroxy-3-keto-5-methylthiopentene, is a monoanion, 1,2-dihydroxy-3-keto-5-methylthiopentene anion. 1,2-dihydroxy-3-keto-5-methylthiopentene anion, an aci-reductone, is believed to be an unstable intermediate in the methionine salvage pathway in Klebsiella pneumoniae. (MetaCyc).
Dazomet
CONFIDENCE standard compound; INTERNAL_ID 905; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5164; ORIGINAL_PRECURSOR_SCAN_NO 5160 CONFIDENCE standard compound; INTERNAL_ID 905; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5138; ORIGINAL_PRECURSOR_SCAN_NO 5134
D-4-Hydroxy-2-oxoglutarate
This compound belongs to the family of Gamma Keto-Acids and Derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C4 carbon atom
L-4-hydroxy-2-oxoglutaric acid
An optically active form of 4-hydroxy-2-oxoglutaric acid having L-configuration.
3 Hydroxycoumarin
3-hydroxy-1-benzopyran-2-one is a hydroxycoumarin. 3-Hydroxycoumarin is a natural product found in Melilotus messanensis, Petchia erythrocarpa, and other organisms with data available. 3 hydroxycoumarin is a metabolite of coumarin. In particular, coumarin is metabolized by CYP3A4 to form 3-hydroxycoumarin (PMID 17286538). [HMDB] 3 hydroxycoumarin is a metabolite of coumarin. In particular, coumarin is metabolized by CYP3A4 to form 3-hydroxycoumarin (PMID 17286538). 3-hydroxycoumarin is a potent and redox inhibitor of human 15-LOX-1. 3-hydroxycoumarin is recently demonstrated to protect sea urchin reproductive cells against ultraviolet B damage[1][2]. 3-hydroxycoumarin is a potent and redox inhibitor of human 15-LOX-1. 3-hydroxycoumarin is recently demonstrated to protect sea urchin reproductive cells against ultraviolet B damage[1][2]. 3-hydroxycoumarin is a potent and redox inhibitor of human 15-LOX-1. 3-hydroxycoumarin is recently demonstrated to protect sea urchin reproductive cells against ultraviolet B damage[1][2].
para-Trifluoromethylphenol
para-Trifluoromethylphenol is only found in individuals that have used or taken Fluoxetine. para-Trifluoromethylphenol is a metabolite of Fluoxetine. Para-trifluoromethylphenol belongs to the family of Phenols and Derivatives. These are compounds containing a phenol moiety, which is a benzene bearing an hydroxyl group.
Levoglucosan
Levoglucosan is an anhydrohexose that is the 1,6-anhydro-derivative of beta-D-glucopyranose. It is formed from the pyrolysis of carbohydrates, such as starch and cellulose. As a result, levoglucosan is often used as a chemical tracer for biomass burning in atmospheric chemistry studies, particularly with respect to airborne particulate matter. Levoglucosan in urine has been shown to be highly correlated with regional fires and as a biomarker for wood smoke exposure (PMID: 19165390). This is because the gas emitted by the pyrolysis of wood (biomass) contains significant amounts of levoglucosan. The hydrolysis of levoglucosan generates the fermentable sugar glucose, and therefore lignocellulosic material exhibits great potential as a renewable feedstock for the production of bioethanol. Levoglucosan can also be utilized in the synthesis of chiral polymers such as unhydrolysable glucose polymers. Levoglucosan is also produced via caramelization of sugar. Consumption of caramel or caramel-containing sweets can lead to a short-term 5X increase in urinary levels of levoglucosan (from 20 uM/mM creatinine to 100 uM/mM creatinine) (PMID: 19707249). Urinary levoglucosan levels increase within 2 h of caramel consumption and return to pre-exposure levels within 24 h. These data suggest that diet is a major factor in determining urinary levoglucosan levels and that recent dietary history needs to be taken into account to use levoglucosan as a marker for wood smoke exposure. Excretory levels of levoglucosan vary widely from zero up to 5.3 mmol/L (PMID: 3757263, 16448658, 16317539). Levoglucosan (1,6-Anhydro-β-D-glucopyranose) is an anhydrosugar produced through glucan pyrolysis and is widely found in nature[1].
S-1-Propenyl 2-propenesulfinothioate
S-1-Propenyl 2-propenesulfinothioate is found in onion-family vegetables. S-1-Propenyl 2-propenesulfinothioate is a constituent of Allium species.
Zwiebelane B
Zwiebelane A is found in onion-family vegetables. Zwiebelane A is a constituent of onion (Allium cepa).
3-Hydroxyadipic acid
3-Hydroxyadipic acid is a normal urinary dicarboxylic acid derived from the omega-oxidation of 3-hydroxy fatty acids and the subsequent beta-oxidation of longer chain 3-hydroxy dicarboxylic acids (PMID 2001377). It is found to be elevated in patients with 3-hydroxydicarboxylic aciduria (PMID 1444166) and non-ketotic hypoglycemia (PMID 3168281). [HMDB] 3-Hydroxyadipic acid is a normal urinary dicarboxylic acid derived from the omega-oxidation of 3-hydroxy fatty acids and the subsequent beta-oxidation of longer chain 3-hydroxy dicarboxylic acids (PMID 2001377). It is found to be elevated in patients with 3-hydroxydicarboxylic aciduria (PMID 1444166) and non-ketotic hypoglycemia (PMID 3168281).
2(R)-Hydroxyadipic acid
2(R)-Hydroxyadipic acid is an unusual metabolic isomer of 2-Hydroxyadipic acid (a metabolite that accumulates in 2-ketoadipic acidemia) normally present in bacteria, described in normal human biofluids (PMID 6788787) [HMDB] 2(R)-Hydroxyadipic acid is an unusual metabolic isomer of 2-hydroxyadipic acid (a metabolite that accumulates in 2-ketoadipic acidemia) normally present in bacteria and described in normal human biofluids (PMID: 6788787).
3-Hydroxy-2-methylglutaric acid
3-Hydroxy-2-methylglutaric acid (CAS: 54665-33-7), also known as 2,4-dideoxy-2-methylpentaric acid, belongs to the class of organic compounds known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group. 3-Hydroxy-2-methylglutaric acid is an extremely weak basic (essentially neutral) compound (based on its pKa).
D-1-Deoxy-erythro-hexo-2,3-diulose
Postulated common intermediate in the formation of sugar-amine products in food browning and related reactions
S-2-Propenyl 1-propenesulfinothioate
S-2-Propenyl 1-propenesulfinothioate is found in onion-family vegetables. S-2-Propenyl 1-propenesulfinothioate is a constituent of Allium species. Constituent of Allium subspecies S-2-Propenyl 1-propenesulfinothioate is found in soft-necked garlic and onion-family vegetables.
R-2-Propenyl 1-propenesulfinothioate
R-2-Propenyl 1-propenesulfinothioate is found in onion-family vegetables. R-2-Propenyl 1-propenesulfinothioate is a constituent of Allium species. Constituent of Allium subspecies R-2-Propenyl 1-propenesulfinothioate is found in onion-family vegetables.
R-1-Propenyl 2-propenesulfinothioate
R-1-Propenyl 2-propenesulfinothioate is found in onion-family vegetables. R-1-Propenyl 2-propenesulfinothioate is a constituent of Allium species.
1-(Methylsulfanyl)-1-oxopropan-2-yl acetate
1-(Methylsulfanyl)-1-oxopropan-2-yl acetate is a flavour enhancer, e.g. for strawberry flavour Flavour enhancer, e.g. for strawberry flavour
1-Piperazinecarbodithioic acid
Once widely used as an anthelmintic for treatment of roundworm infection in pigs and poultry. Once widely used as an anthelmintic for treatment of roundworm infection in pigs and poultry
(1-Methylsulfanylethenylamino) N-methylcarbamate
(2S)-2-[(2S,3S,4R)-3,4-Dihydroxyoxolan-2-yl]-2-hydroxyacetaldehyde
Benzoyleneurea
Benzoyleneurea possesses anti-bacterial activity. Benzoyleneurea scaffold can be used in the synthesis of novel protein geranylgeranyltransferase-I (PGGTase-I) inhibitors[1].
thiosulfinate
Thiosulfinate, also known as thiosulfinic acid, is a member of the class of compounds known as thiosulfinic acid esters. Thiosulfinic acid esters are organic compounds containing an ester of thiosulfinic acid with the general structure RS(=S)OR (R, R=alkyl, aryl). Thiosulfinate is slightly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Thiosulfinate can be found in a number of food items such as salmonberry, nuts, summer grape, and red bell pepper, which makes thiosulfinate a potential biomarker for the consumption of these food products. In organosulfur chemistry, thiosulfinate is a functional group consisting of the linkage R-S(O)-S-R (R are organic substituents). Thiolsulfinates are also named as alkanethiosulfinic (or arenethiosulfinic) acid esters. They are the first member of a family of compounds containing an oxidized disulfide bond. Other members of this family include thiosulfonates (R-SO2-S-R), α-disulfoxides (R-S(O)-S(O)-R), sulfinyl sulfones (R-S(O)-SO2-R), and α-disulfones (R-SO2-SO2-R), all of which are known. The thiosulfinate group can occur in cyclic as well as acyclic structures .
Lichenin
Lichenin, also known as lichenan or moss starch, is a complex glucan occurring in certain species of lichens. It can be extracted from Cetraria islandica (Iceland moss). It has been studied since about 1957. Chemically, lichenin consists of repeating glucose units linked by beta-1,3 and beta-1,4 glycosidic bonds . Lichenin is soluble (in water) and a very weakly acidic compound (based on its pKa). Lichenin can be found in oat, which makes lichenin a potential biomarker for the consumption of this food product. Lichenin, also known as lichenan or moss starch, is a complex glucan occurring in certain species of lichens. It can be extracted from Cetraria islandica (Iceland moss). It has been studied since about 1957. Chemically, lichenin consists of repeating glucose units linked by β-1,3 and β-1,4 glycosidic bonds . Lichenin is soluble (in water) and a very weakly acidic compound (based on its pKa). Lichenin can be found in oat, which makes lichenin a potential biomarker for the consumption of this food product.
1-Rhamnono-1,4-lactone
1-rhamnono-1,4-lactone is a member of the class of 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. 1-rhamnono-1,4-lactone is soluble (in water) and a very weakly acidic compound (based on its pKa). 1-rhamnono-1,4-lactone can be found in rice, which makes 1-rhamnono-1,4-lactone a potential biomarker for the consumption of this food product.
7-Hydroxychromone
7-Hydroxychromone is a Src kinase inhibitor with an IC50 of <300 μM. 7-Hydroxychromone is a Src kinase inhibitor with an IC50 of <300 μM.
Benzoyleneurea
Benzoyleneurea possesses anti-bacterial activity. Benzoyleneurea scaffold can be used in the synthesis of novel protein geranylgeranyltransferase-I (PGGTase-I) inhibitors[1].
4-Hydroxycoumarin
4-hydroxycoumarin is a hydroxycoumarin that is coumarin in which the hydrogen at position 4 is replaced by a hydroxy group. It is a conjugate acid of a 4-hydroxycoumarin(1-). 4-Hydroxycoumarin is a natural product found in Vitis vinifera, Ruta graveolens, and Apis cerana with data available. A hydroxycoumarin that is coumarin in which the hydrogen at position 4 is replaced by a hydroxy group. D006401 - Hematologic Agents > D000925 - Anticoagulants > D015110 - 4-Hydroxycoumarins 4-hydroxycoumarin is an important fungal metabolite from the precursor coumarin, and its production leads to further fermentative production of the natural anticoagulant dicoumarol. 4-Hydroxy-2H-1-benzopyran-2-one is found in beer and grape wine. CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 2338 INTERNAL_ID 2338; CONFIDENCE Reference Standard (Level 1) 4-Hydroxycoumarin, a coumarin derivative, is one of the most versatile heterocyclic scaffolds and is frequently applied in the synthesis of various organic compounds. 4-Hydroxycoumarin possesses both electrophilic and nucleophilic properties. 4-Hydroxycoumarin derivatives are employed as the anticoagulant, antibacterial, antifungal, antiviral, antitumor, antiprotozoal, insecticidal, antimycobacterial, antimutagenic, antioxidant, anti-inflammatory agents, HIV protease inhibitors and tyrosine kinase inhibitors[1]. 4-Hydroxycoumarin, a coumarin derivative, is one of the most versatile heterocyclic scaffolds and is frequently applied in the synthesis of various organic compounds. 4-Hydroxycoumarin possesses both electrophilic and nucleophilic properties. 4-Hydroxycoumarin derivatives are employed as the anticoagulant, antibacterial, antifungal, antiviral, antitumor, antiprotozoal, insecticidal, antimycobacterial, antimutagenic, antioxidant, anti-inflammatory agents, HIV protease inhibitors and tyrosine kinase inhibitors[1].
3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbaldehyde
3,4,5-trihydroxy-2-methyl-tetrahydrofuran-3-carboxaldehyde
(()-2-Hydroxy-4-oxopentanedioic acid|(R)-2-Hydroxy-4-oxopentanedioic acid
7FS6H939K6
6-Hydroxycoumarin is a natural product found in Grevillea robusta and Amburana cearensis with data available. 6-Hydroxycoumarin is a coumarin which has anti-inflammatory, anti-pyretic, anti-oxidant, vasodilator, anti-amoebic, anti-bacterial, anti-fungal, bacteriostatic and antitumor activity[1]. 6-Hydroxycoumarin is a coumarin which has anti-inflammatory, anti-pyretic, anti-oxidant, vasodilator, anti-amoebic, anti-bacterial, anti-fungal, bacteriostatic and antitumor activity[1].
4-Trifluoromethylphenol
A member of the class of (trifluoromethyl)benzenes that is p-cresol in which the methyl group is perfluorinated. It is a metabolite of the drug fluoxetine. CONFIDENCE standard compound; EAWAG_UCHEM_ID 673 CONFIDENCE standard compound; INTERNAL_ID 2009
Levoglucosan
A anhydrohexose that is the 1,6-anhydro-derivative of beta-D-glucopyranose. Acquisition and generation of the data is financially supported in part by CREST/JST. Levoglucosan (1,6-Anhydro-β-D-glucopyranose) is an anhydrosugar produced through glucan pyrolysis and is widely found in nature[1].
3-Hydroxy-3-methylglutarate
Meglutol is an antilipidemic agent that lowers cholesterol, triglycerides, and serum beta-lipoproteins and phospholipids, and inhibits hydroxymethylglutaryl-CoA reductase activity, which is the rate-limiting enzyme in cholesterol biosynthesis. Meglutol is an antilipidemic agent that lowers cholesterol, triglycerides, and serum beta-lipoproteins and phospholipids, and inhibits hydroxymethylglutaryl-CoA reductase activity, which is the rate-limiting enzyme in cholesterol biosynthesis.
Umbelliferone
Umbelliferone (7-Hydroxycoumarin), a natural product of the coumarin family, is a fluorescing compound which can be used as a sunscreen agent. Umbelliferone (7-Hydroxycoumarin), a natural product of the coumarin family, is a fluorescing compound which can be used as a sunscreen agent.
2-hydroxyadipic acid
2-Hydroxyadipic acid is an organic acid, formed by the reduction of 2-ketoadipic acid.
3-Hydroxymethylglutaric acid
Meglutol is an antilipidemic agent that lowers cholesterol, triglycerides, and serum beta-lipoproteins and phospholipids, and inhibits hydroxymethylglutaryl-CoA reductase activity, which is the rate-limiting enzyme in cholesterol biosynthesis. Meglutol is an antilipidemic agent that lowers cholesterol, triglycerides, and serum beta-lipoproteins and phospholipids, and inhibits hydroxymethylglutaryl-CoA reductase activity, which is the rate-limiting enzyme in cholesterol biosynthesis.
3-Hydroxy-3-methylglutaric acid
A dicarboxylic acid that is glutaric acid in which one of the two hydrogens at position 3 is substituted by a hydroxy group, while the other is substituted by a methyl group. It has been found to accumulate in urine of patients suffering from HMG-CoA lyase (3-hydroxy-3-methylglutaryl-CoA lyase, EC 4.1.3.4) deficiency. It occurs as a plant metabolite in Crotalaria dura.
(4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid
3-Hydroxy-3-methylglutaric acid
D057847 - Lipid Regulating Agents > D000960 - Hypolipidemic Agents > D000924 - Anticholesteremic Agents C - Cardiovascular system > C10 - Lipid modifying agents > C10A - Lipid modifying agents, plain D004791 - Enzyme Inhibitors > D019161 - Hydroxymethylglutaryl-CoA Reductase Inhibitors C78276 - Agent Affecting Digestive System or Metabolism > C29703 - Antilipidemic Agent D009676 - Noxae > D000963 - Antimetabolites Meglutol is an antilipidemic agent that lowers cholesterol, triglycerides, and serum beta-lipoproteins and phospholipids, and inhibits hydroxymethylglutaryl-CoA reductase activity, which is the rate-limiting enzyme in cholesterol biosynthesis. Meglutol is an antilipidemic agent that lowers cholesterol, triglycerides, and serum beta-lipoproteins and phospholipids, and inhibits hydroxymethylglutaryl-CoA reductase activity, which is the rate-limiting enzyme in cholesterol biosynthesis.
Fluxapyroxad (BAS 700 F)-TP CSCD465008
CONFIDENCE standard compound; UCHEM_ID 4183
4-Methylphthalic anhydride
CONFIDENCE standard compound; INTERNAL_ID 194; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10407; ORIGINAL_PRECURSOR_SCAN_NO 10405 CONFIDENCE standard compound; INTERNAL_ID 194; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8615; ORIGINAL_PRECURSOR_SCAN_NO 8611 CONFIDENCE standard compound; INTERNAL_ID 194; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10503; ORIGINAL_PRECURSOR_SCAN_NO 10499 CONFIDENCE standard compound; INTERNAL_ID 194; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10464; ORIGINAL_PRECURSOR_SCAN_NO 10462 CONFIDENCE standard compound; INTERNAL_ID 194; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8626; ORIGINAL_PRECURSOR_SCAN_NO 8622
3-Hydroxymethylglutarate
Meglutol is an antilipidemic agent that lowers cholesterol, triglycerides, and serum beta-lipoproteins and phospholipids, and inhibits hydroxymethylglutaryl-CoA reductase activity, which is the rate-limiting enzyme in cholesterol biosynthesis. Meglutol is an antilipidemic agent that lowers cholesterol, triglycerides, and serum beta-lipoproteins and phospholipids, and inhibits hydroxymethylglutaryl-CoA reductase activity, which is the rate-limiting enzyme in cholesterol biosynthesis.
7-hydroxycoumarine
Umbelliferone (7-Hydroxycoumarin), a natural product of the coumarin family, is a fluorescing compound which can be used as a sunscreen agent. Umbelliferone (7-Hydroxycoumarin), a natural product of the coumarin family, is a fluorescing compound which can be used as a sunscreen agent.
3-Hydroxycoumarin
3-hydroxycoumarin is a potent and redox inhibitor of human 15-LOX-1. 3-hydroxycoumarin is recently demonstrated to protect sea urchin reproductive cells against ultraviolet B damage[1][2]. 3-hydroxycoumarin is a potent and redox inhibitor of human 15-LOX-1. 3-hydroxycoumarin is recently demonstrated to protect sea urchin reproductive cells against ultraviolet B damage[1][2]. 3-hydroxycoumarin is a potent and redox inhibitor of human 15-LOX-1. 3-hydroxycoumarin is recently demonstrated to protect sea urchin reproductive cells against ultraviolet B damage[1][2].
3 Hydroxycoumarin
3-hydroxycoumarin is a potent and redox inhibitor of human 15-LOX-1. 3-hydroxycoumarin is recently demonstrated to protect sea urchin reproductive cells against ultraviolet B damage[1][2]. 3-hydroxycoumarin is a potent and redox inhibitor of human 15-LOX-1. 3-hydroxycoumarin is recently demonstrated to protect sea urchin reproductive cells against ultraviolet B damage[1][2]. 3-hydroxycoumarin is a potent and redox inhibitor of human 15-LOX-1. 3-hydroxycoumarin is recently demonstrated to protect sea urchin reproductive cells against ultraviolet B damage[1][2].
Fenadiazole
C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic
3-amino-5-(methylsulfanylmethyl)-1,3-oxazolidin-2-one
1,2,3-Oxadiazolium,5-hydroxy-3-phenyl-, inner salt
1H-Imidazo[4,5-e]tetrazolo[1,5-b][1,2,4]triazine (9CI)
(3H-Imidazol-4-yl)-acetic acid HCl
2-(1H-Imidazol-5-yl)acetic acid hydrochloride is an endogenous metabolite.
2,3-O-Isopropylidene-2-C-methyl-D-ribonic-gamma-lactone
3-CHLORO-2,2-DIMETHYL-BUT-3-ENOIC ACID METHYL ESTER
1H-Benzimidazole-1-carboxaldehyde,2,3-dihydro-2-oxo-
3-(chloroMethyl)-5-(MethoxyMethyl)-1,2,4-oxadiazole
10-hydroxy-1,7-diazabicyclo[4.4.0]deca-2,4,6,9-tetraen-8-one
5,6-DIOXO-1,4,5,6-TETRAHYDROPYRAZINE-2,3-DICARBONITRILE
Benzouracil
Benzoyleneurea possesses anti-bacterial activity. Benzoyleneurea scaffold can be used in the synthesis of novel protein geranylgeranyltransferase-I (PGGTase-I) inhibitors[1].
Skimmetin
COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Umbelliferone (7-Hydroxycoumarin), a natural product of the coumarin family, is a fluorescing compound which can be used as a sunscreen agent. Umbelliferone (7-Hydroxycoumarin), a natural product of the coumarin family, is a fluorescing compound which can be used as a sunscreen agent.
S-1-Propenyl 2-propenesulfinothioate
S-1-propenyl 2-propenesulfinothioate is a member of the class of compounds known as thiosulfinic acid esters. Thiosulfinic acid esters are organic compounds containing an ester of thiosulfinic acid with the general structure RS(=S)OR (R, R=alkyl, aryl). S-1-propenyl 2-propenesulfinothioate is soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). S-1-propenyl 2-propenesulfinothioate can be found in onion-family vegetables, which makes S-1-propenyl 2-propenesulfinothioate a potential biomarker for the consumption of this food product. S-1-Propenyl 2-propenesulfinothioate is found in onion-family vegetables. S-1-Propenyl 2-propenesulfinothioate is a constituent of Allium species.
R-1-Propenyl 2-propenesulfinothioate
R-1-Propenyl 2-propenesulfinothioate is found in onion-family vegetables. R-1-Propenyl 2-propenesulfinothioate is a constituent of Allium species. Constituent of Allium subspecies S-1-Propenyl 2-propenesulfinothioate is found in onion-family vegetables.
Glucosan
Glucosan is a monosaccharide anhydride compound present in biomass combustion smoke, and is a tracer for biomass burning sources in atmospheric aerosol particles. A product of cellulose combustion; when cellulose is heated to over 300 degree centigrade, it undergoes various pyrolytic processes, yielding a highly combustible tar, a major constituent of which is glucosan, a dehydrated glucose containing a ketal functional group.; Glucosan is a saccharide constituent of human urine, detected with one-dimensional thin-layer chromatography, and further studied by gas chromatography-mass spectrometry. It was identified in approximately 20\\\% of all urine samples investigated. Excretory levels varied widely from zero up to 5.3 mmol/l. (PMID: 3757263, 16448658, 16317539). Glucosan is found in sweet orange. Levoglucosan (1,6-Anhydro-β-D-glucopyranose) is an anhydrosugar produced through glucan pyrolysis and is widely found in nature[1].
1-(Methylsulfanyl)-1-oxopropan-2-yl acetate
1-(Methylsulfanyl)-1-oxopropan-2-yl acetate is a flavour enhancer, e.g. for strawberry flavour Flavour enhancer, e.g. for strawberry flavour
Erythro-4-hydroxy-L-glutamate(1-)
A dicarboxylic acid monoanion obtained by deprotonation of the carboxy groups and protonation of the amino group of erythro-4-hydroxy-L-glutamic acid. COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
4-hydroxy-L-glutamate(1-)
An L-alpha-amino acid anion resulting from deprotonation of the carboxy groups and protonation of the amino group of 4-hydroxy-L-glutamic acid
(2S,3S,4R,5S)-3,4,5-trihydroxy-2-methyloxolane-3-carbaldehyde
(3S,4S,5R)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-one
3-hydroxy-L-glutamate(1-)
An N-acyl-L-alpha-amino acid anion resulting from deprotonation of both carboxy groups and protonation of the amino group of 3-hydroxy-L-glutamic acid.
3-(chloromethyl)-5,5-dimethyldihydrofuran-2(3H)-one
3-[[Carboxylato(hydroxy)methyl]azaniumyl]propanoate
(2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
1-Tridecene-3,5,7,9,11-pentayne
A pentayne that is tridecane which carries a double bond at position 1 and triple bonds at positions 3,5,7,9 and 11. It is a natural product which exhibits ovicidal and nematicidal activities.
4-Hydroxy-2-oxoglutaric acid
An oxo dicarboxylic acid comprising glutaric acid having oxo- and hydroxy substituents at the 2- and 4-positions respectively.
3,6-anhydro-alpha-L-galactopyranose
An anhydrohexose obtained by formation of a ring across the 3 and 6 positions of alpha-L-galactopyranose.
S-Methyl N-(methylcarbamoyloxy)thioacetimidate
D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D002800 - Cholinesterase Inhibitors C471 - Enzyme Inhibitor > C47792 - Acetylcholinesterase Inhibitor D010575 - Pesticides > D007306 - Insecticides D004791 - Enzyme Inhibitors D016573 - Agrochemicals
7-Hydroxy-4-benzopyrone
7-Hydroxychromone is a Src kinase inhibitor with an IC50 of <300 μM. 7-Hydroxychromone is a Src kinase inhibitor with an IC50 of <300 μM.
N-acetyl-L-cysteinate
A monocarboxylic acid anion that is the conjugate base of N-acetyl-L-cysteine, obtained by deprotonation of the carboxy group; major species at pH 7.3.
D-4-Hydroxy-2-oxoglutaric acid
A 4-hydroxy-2-oxoglutaric acid having D-configuration.
(1r,2s,3r,4s,5s)-2,3-dimethyl-5,6-dithiabicyclo[2.1.1]hexan-5-ium-5-olate
1-allyl propenyl thiosulfinate
{"Ingredient_id": "HBIN002264","Ingredient_name": "1-allyl propenyl thiosulfinate","Alias": "NA","Ingredient_formula": "C6H10OS2","Ingredient_Smile": "C=CCSS(=O)CC=C","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "34844","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
