Exact Mass: 114.0613
Exact Mass Matches: 114.0613
Found 500 metabolites which its exact mass value is equals to given mass value 114.0613,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
N-Methylhydantoin
N-methylhydantoin is a imidazolidine-2,4-dione that is the N-methyl-derivative of hydantoin. It has a role as a bacterial metabolite. It derives from a hydantoin. N-Methylhydantoin is a small molecular weight polar substance, the product of degradation of creatinine by bacteria (hydrolyzed by creatinine iminohydrolase, EC 3.5.4.21 to ammonia and N-methylhydantoin). In mammals, the metabolism of 1-methylhydantoin occurs via 5-hydroxy-1-methylhydantoin. In a reported human case, 1-Methylhydantoin was found as an unexpected metabolite of the intelligence-affecting substance dupracetam (PMID:15533691, 8287520, 3196760, 7294979). N-Methylhydantoin is a small molecular weight polar substance, the product of degradation of creatinine by bacteria (hydrolyzed by creatinine iminohydrolase, EC 3.5.4.21 to ammonia and N-methylhydantoin). In mammals, the metabolism of 1-methylhydantoin occurs via 5-hydroxy-1-methylhydantoin. In a reported human case, 1-Methylhydantoin was found as an unexpected metabolite of the intelligence-affecting substance dupracetam. (PMID: 15533691, 8287520, 3196760, 7294979) [HMDB] KEIO_ID M016 N-Methylhydantoin is a product of degradation of creatinine by bacteria. N-Methylhydantoin is a product of degradation of creatinine by bacteria.
Methimazole
A thioureylene antithyroid agent that inhibits the formation of thyroid hormones by interfering with the incorporation of iodine into tyrosyl residues of thyroglobulin. This is done by interfering with the oxidation of iodide ion and iodotyrosyl groups through inhibition of the peroxidase enzyme. [PubChem] H - Systemic hormonal preparations, excl. sex hormones and insulins > H03 - Thyroid therapy > H03B - Antithyroid preparations > H03BB - Sulfur-containing imidazole derivatives D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D013956 - Antithyroid Agents C147908 - Hormone Therapy Agent > C547 - Hormone Antagonist > C885 - Antithyroid Agent CONFIDENCE standard compound; INTERNAL_ID 1166 KEIO_ID M126
Diketopiperazine
D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D054659 - Diketopiperazines
N-Nitrosopiperidine
CONFIDENCE standard compound; EAWAG_UCHEM_ID 3453 D009676 - Noxae > D002273 - Carcinogens D009676 - Noxae > D009153 - Mutagens
5,6-dihydrouracil
Dihydrouracil belongs to the class of organic compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Dihydrouracil is an intermediate breakdown product of uracil. Dihydrouracil exists in all living organisms, ranging from bacteria to plants to humans. Within humans, dihydrouracil participates in a number of enzymatic reactions. In particular, dihydrouracil can be biosynthesized from uracil; which is mediated by the enzyme dihydropyrimidine dehydrogenase [NADP(+)]. The breakdown of uracil is a multistep reaction that leads to the production of beta-alanine. The reaction process begins with the enzyme known as dihydropyrimidine dehydrogenase (DHP), which catalyzes the reduction of uracil into dihydrouracil. Then the enzyme known as dihydropyrimidinase hydrolyzes dihydrouracil into N-carbamyl-beta-alanine. Finally, beta-ureidopropionase catalyzes the conversion of N-carbamyl-beta-alanine into beta-alanine. There is at least one metabolic disorder that is associated with altered levels of dihydrouracil. In particular, dihydropyrimidinase deficiency is an inborn metabolic disorder that leads to highly increased concentrations of dihydrouracil and 5,6-dihydrothymine, and moderately increased concentrations of uracil and thymine in urine. Dihydropyrimidinase deficiency can cause neurological and gastrointestinal problems in some affected individuals (OMIM: 222748). In particular, patients with dihydropyrimidinase deficiency exhibit a number of neurological abnormalities including intellectual disability, seizures, weak muscle tone (hypotonia), an abnormally small head size (microcephaly), and autistic behaviours that affect communication and social interaction. Gastrointestinal problems that occur in dihydropyrimidinase deficiency include backflow of acidic stomach contents into the esophagus (gastroesophageal reflux) and recurrent episodes of vomiting. 3,4-dihydrouracil, also known as 2,4-dioxotetrahydropyrimidine or 5,6-dihydro-2,4-dihydroxypyrimidine, is a member of the class of compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. 3,4-dihydrouracil is soluble (in water) and a very weakly acidic compound (based on its pKa). 3,4-dihydrouracil can be found in a number of food items such as colorado pinyon, rocket salad (sspecies), wax gourd, and boysenberry, which makes 3,4-dihydrouracil a potential biomarker for the consumption of these food products. 3,4-dihydrouracil can be found primarily in blood, cerebrospinal fluid (CSF), saliva, and urine, as well as throughout most human tissues. 3,4-dihydrouracil exists in all living organisms, ranging from bacteria to humans. In humans, 3,4-dihydrouracil is involved in a couple of metabolic pathways, which include beta-alanine metabolism and pyrimidine metabolism. 3,4-dihydrouracil is also involved in several metabolic disorders, some of which include UMP synthase deficiency (orotic aciduria), dihydropyrimidinase deficiency, ureidopropionase deficiency, and carnosinuria, carnosinemia. Moreover, 3,4-dihydrouracil is found to be associated with dihydropyrimidine dehydrogenase deficiency and hypertension. Acquisition and generation of the data is financially supported in part by CREST/JST. COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Dihydrouracil (5,6-Dihydrouracil), a metabolite of Uracil, can be used as a marker for identification of dihydropyrimidine dehydrogenase (DPD)-deficient[1][2]. Dihydrouracil (5,6-Dihydrouracil), a metabolite of Uracil, can be used as a marker for identification of dihydropyrimidine dehydrogenase (DPD)-deficient[1][2].
L-3-Cyanoalanine
3-cyano-l-alanine, also known as L-beta-cyanoalanine or 3-cyanoalanine, (D)-isomer, is a member of the class of compounds known as L-alpha-amino acids. L-alpha-amino acids are alpha amino acids which have the L-configuration of the alpha-carbon atom. 3-cyano-l-alanine is soluble (in water) and an extremely strong acidic compound (based on its pKa). 3-cyano-l-alanine can be found in a number of food items such as conch, abiyuch, rubus (blackberry, raspberry), and lemon thyme, which makes 3-cyano-l-alanine a potential biomarker for the consumption of these food products. 3-cyano-l-alanine exists in all living organisms, ranging from bacteria to humans. L-3-Cyanoalanine, also known as L-beta-cyanoalanine, belongs to the class of organic compounds known as L-alpha-amino acids. These are alpha-amino acids which have the L-configuration of the alpha-carbon atom. L-3-Cyanoalanine is a very strong basic compound (based on its pKa). L-3-Cyanoalanine exists in all living organisms, ranging from bacteria to humans. Outside of the human body, L-3-cyanoalanine has been detected, but not quantified in, several different foods, such as summer savouries, orange bell peppers, red rices, mixed nuts, and green bell peppers. This could make L-3-cyanoalanine a potential biomarker for the consumption of these foods.
Di-2-propenyl sulfide
Di-2-propenyl sulfide, also known as allyl sulfide or 3-allylsulfanyl-propene, is a member of the class of compounds known as allyl sulfur compounds. Allyl sulfur compounds are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS. Di-2-propenyl sulfide is a garlic, horseradish, and metallic tasting compound and can be found in a number of food items such as onion-family vegetables, garden cress, horseradish, and brassicas, which makes di-2-propenyl sulfide a potential biomarker for the consumption of these food products. Di-2-propenyl sulfide can be found primarily in urine. Di-2-propenyl sulfide, also known as allyl sulfide or garlic oil, belongs to the class of organic compounds known as allyl sulfur compounds. Allyl sulfur compounds are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS. Di-2-propenyl sulfide is possibly neutral. Di-2-propenyl sulfide is a garlic, horseradish, and metallic tasting compound. di-2-propenyl sulfide has been detected, but not quantified, in several different foods, such as wild leeks, herbs and spices, brassicas, radish, and garden onions. D004791 - Enzyme Inhibitors > D065607 - Cytochrome P-450 Enzyme Inhibitors D020011 - Protective Agents > D016588 - Anticarcinogenic Agents D020011 - Protective Agents > D000975 - Antioxidants D000970 - Antineoplastic Agents
Heptanal
Heptanal, also known as enanthal or N-heptaldehyde, belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms. Thus, heptanal is considered to be a fatty aldehyde lipid molecule. It is a colourless liquid with a strong fruity odor, which is used as precursor to components in perfumes and lubricants. Heptanal is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Heptanal exists in all eukaryotes, ranging from yeast to humans. Heptanal is an aldehydic, citrus, and fat tasting compound. heptanal is found, on average, in the highest concentration in a few different foods, such as corns, tea, and sweet oranges and in a lower concentration in lemons, wild carrots, and carrots. heptanal has also been detected, but not quantified, in several different foods, such as horned melons, common beets, dills, red bell peppers, and malus (crab apple). This could make heptanal a potential biomarker for the consumption of these foods. The formation of heptanal in the fractional distillation of castor oil was already described in 1878. The large-scale production is based on the pyrolytic cleavage of ricinoleic acid ester (Arkema method) and on the hydroformylation of 1-hexene with rhodium 2-ethylhexanoate as a catalyst upon addition of some 2-ethylhexanoic acid (Oxea method):Heptanal naturally occurs in the essential oils of ylang-ylang (Cananga odorata), clary sage (Salvia sclarea), lemon (Citrus x limon), bitter orange (Citrus x aurantium), rose (Rosa) and hyacinth (Hyacinthus). Heptanal is a potentially toxic compound. Heptanal has been found to be associated with several diseases such as ulcerative colitis, crohns disease, uremia, and nonalcoholic fatty liver disease; also heptanal has been linked to the inborn metabolic disorders including celiac disease. The compound has a flash point of 39.5 °C. The explosion range is between 1.1\\% by volume as the lower explosion limit (LEL) and 5.2\\% by volume as the upper explosion limit. Heptanal or heptanaldehyde is an alkyl aldehyde. Full hydrogenation provides the branched primary alcohol 2-pentylnonan-1-ol, also accessible from the Guerbet reaction from heptanol. A by-product of the given reaction is the unpleasant rancid smelling (Z)-2-pentyl-2-nonenal. Heptanal forms flammable vapor-air mixtures. Heptanal is a flammable, slightly volatile colorless liquid of pervasive fruity to oily-greasy odor, which is miscible with alcohols and practically insoluble in water. Heptanal reacts with benzaldehyde in a Knoevenagel reaction under basic catalysis with high yield and selectivity (> 90\\%) to alpha-pentylcinnamaldehyde (also called jasmine aldehyde because of the typical jasmine odor), which is mostly used in many fragrances as a cis/trans isomer mixture. Found in essential oils of ylang-ylang, clary sage, California orange, bitter orange and others. Flavouring agent
2-Heptanone
2-Heptanone, also known as butylacetone or heptan-2-one, belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Thus, 2-heptanone is considered to be an oxygenated hydrocarbon lipid molecule. 2-Heptanone is a ketone with the molecular formula C7H14O. 2-Heptanone is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. 2-Heptanone exists in all living species, ranging from bacteria to humans. 2-Heptanone is a sweet, cinnamon, and coconut tasting compound. 2-Heptanone is found, on average, in the highest concentration within a few different foods, such as corns, cow milk, and peppermints. 2-Heptanone has also been detected, but not quantified in several different foods, such as tarragons, blackberries, tortilla chips, ceylon cinnamons, and evergreen blackberries. 2-Heptanone is one of the metabolites of n-heptane found in the urine of employees exposed to heptane in shoe and tire factories. 2-Heptanone, with regard to humans, has been found to be associated with several diseases such as ulcerative colitis, nonalcoholic fatty liver disease, crohns disease, and hepatic encephalopathy; 2-heptanone has also been linked to the inborn metabolic disorder celiac disease. It is a colorless to white liquid with a banana-like, fruity odor. Present in apple, morello cherry, feijoa fruit, grapes, quince, clove bud, cheeses, wines, black tea, raw shrimp, Ceylon cinnamon, rancid coconut oil and other foodstuffsand is also a minor constituent of plant oils. Flavour ingredient
epsilon-Caprolactone
ε-Caprolactone, also known simply as caprolactone, is a compound belonging to the family of compounds known as lactones. Lactones are cyclic esters of hydroxyl carboxylic acids, wherein the functional group has become part of a ring structure with carbon atoms. Caprolactone consists of a seven membered ring derived from the cyclization of caproic acid. As a monomer it used in the production of highly specialized plastics and polymers. Caprolactone is produced by the Baeyer-Villiger oxidation of cyclohexanone with peracetic acid, and was used previously (until economically inviable) as a precursor in the production of caprolactam. Several other caprolactone isomers are known. These isomers include α-, β-, γ-, and δ-caprolactones. All are chiral. (R)-γ-caprolactone is a component of floral scents and of the aromas of some fruits and vegetables (Journal of Agricultural and Food Chemistry. 37: 413–418), while δ-caprolactone is found in heated milk fat (Journal of Dairy Science. 48 (5): 615–616).
cis-Acetylacrylate
This compound belongs to the family of Short-chain Keto Acids and Derivatives. These are keto acids with an alkyl chain the contains less than 6 carbon atoms
Tulipalin B
A member of the class of butan-4-olides that is 3-methylidenebutan-4-olide carrying an additional hydroxy substituent at position 4 (the 4R-enantiomer)
2-Methyl-4-pentenoic acid
2-Methyl-4-pentenoic acid is a branched-chain fatty acid. (±)-2-Methyl-4-pentenoic acid is a flavouring ingredien It is used as a food additive . 2-Methyl-4-pentenoic Acid is an organic acid. 2-Methyl-4-pentenoic Acid is an organic acid.
Gamma-Caprolactone
Gamma-Caprolactone, also known as 4-ethyl-4-butanolide or 4-hexanolide, 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. Thus, Gamma-caprolactone is considered to be a fatty ester lipid molecule. Gamma-Caprolactone is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Gamma-Caprolactone exists in all eukaryotes, ranging from yeast to humans. Outside of the human body, Gamma-caprolactone has been detected, but not quantified in several different foods, such as potato, cereals and cereal products, pomes, alcoholic beverages, and fruits. It is occasionally found as a volatile component of human urine. In some cases differences up to an order of magnitude are observed. It has been also found in the polar fraction of human blood. Gamma-caprolactone is a gamma-lactone that is oxolan-2-one substituted by an ethyl group at position 5. It has a role as a human blood serum metabolite. gamma-Caprolactone is a natural product found in Psidium guajava, Polygala senega, and other organisms with data available. 4-Hexanolide is a metabolite found in or produced by Saccharomyces cerevisiae. A gamma-lactone that is oxolan-2-one substituted by an ethyl group at position 5. γ-Hexalactone is a gamma-lactone found in ripe fruits. γ-Hexalactone induces DNA damage and acts a substrate of paraoxonase 1 (PON1)[1][2][3]. γ-Hexalactone is a gamma-lactone found in ripe fruits. γ-Hexalactone induces DNA damage and acts a substrate of paraoxonase 1 (PON1)[1][2][3].
3-Hexenoic acid
(Z)-3-Hexenoic acid is a flavouring ingredient; Isol from black tea var. assamica [CCD]. Flavouring ingredient; Isol from black tea variety assamica [CCD]
2,4-Dimethyl-3-pentanone
2,4-Dimethyl-3-pentanone is isolated from lavender oil (Lavendula officinalis hybrid
trans-Hex-2-enoic acid
trans-Hex-2-enoic acid is fatty acid formed by the action of fatty acid synthases from acetyl-CoA and malonyl-CoA precursors. It is involved in the pathway, fatty acid biosynthesis. Specifically, it is the product of reaction between (R)-3-Hydroxyhexanoic acid and fatty-acid Synthase.
4-Methyl-2,3-pentanedione
4-Methyl-2,3-pentanedione is a flavouring ingredient. It is found in many foods, some of which are alcoholic beverages, coffee and coffee products, crustaceans, and cereals and cereal products. 4-Methyl-2,3-pentanedione is found in alcoholic beverages. 4-Methyl-2,3-pentanedione is a flavouring ingredient. 4-Methyl-2,3-pentanedione is present in beer, malt, krill and coffe
4-Methyl-2-pentenoic acid
4-Methyl-2-pentenoic acid is found in alcoholic beverages. 4-Methyl-2-pentenoic acid is isolated from hop Isolated from hops. 4-Methyl-2-pentenoic acid is found in alcoholic beverages.
2-Methyl-2-pentenoic acid
2-Methyl-2-pentenoic acid is a flavouring ingredien Flavouring ingredient
delta-Hexanolactone
delta-Hexanolactone is the lactone of 5-hydroxyhexanoic acid. Lactones are internal esters that exist in equilibrium between their closed (lactone) and open (hydroxy acid) forms in an aqueous environment. The lactone/hydroxy acid ratio at equilibrium is pH-dependent, with the closed form being favored at lower pH values, and can be greatly influenced by structural features of the lactone such as the ring size, substituents on the ring and the presence of double bonds within the ring. Many drugs and endogenous compounds are lactones or hydroxy acids and an enzyme capable of catalyzing the interchange between the open and closed forms in vivo could have pronounced effects upon their biological activity and/or distribution. delta-Hexanolactone is the substrate of paraoxonases (PON) in humans. Human PON1 hydrolyzes over 30 different lactones (cyclic esters) and catalyzes the reverse reaction (lactonization) of a broad range of hydroxy acids. Hydroxy acid lactonization or lactone hydrolysis is catalyzed until equilibrium between the open and closed forms is reached (PMID: 15772423, 12963475, 12963475).
3-Methylcyclohexanol
3-Methylcyclohexanol is found in fats and oils. 3-Methylcyclohexanol is isolated from oil of Mentha pulegium (European pennyroyal) (prob. as trans-form
Ethyl crotonate
Ethyl crotonate is found in alcoholic beverages. Ethyl crotonate is a component of strawberry aroma, guava fruit and peel (Psidium guajava), pineapple, yellow passion fruit and other fruits. Also present in white wine and mussels. Ethyl crotonate is a flavouring ingredient. Component of strawberry aroma, guava fruit and peel (Psidium guajava), pineapple, yellow passion fruit and other fruitsand is) also present in white wine and mussels. Flavouring ingredient. Ethyl crotonate is found in alcoholic beverages, mollusks, and fruits.
Norfuraneol
Norfuraneol is found in fruits. Norfuraneol is isolated from oil of figs and from guava. Beef flavouring ingredien Isolated from oil of figs and from guava. Beef flavouring ingredient. Norfuraneol is found in fruits.
3-Amino-2-piperidone
3-Amino-2-piperidone is a delta-lactam of ornithine. It is found in the urine of patients with hyperornithinemia (PMID 679477), due to Ornithine keto acid aminotransferase (EC 2.6.1.13) deficiency (OMIM 258870). [HMDB] 3-Amino-2-piperidone is a delta-lactam of ornithine. It is found in the urine of patients with hyperornithinemia (PMID 679477), due to Ornithine keto acid aminotransferase (EC 2.6.1.13) deficiency (OMIM 258870). 3-aminopiperidine-2-one is a metabolite from all living organisms. 3-aminopiperidine-2-one is a delta-lactam that is 2-piperidone substituted at position 3 by an amino group.
3-Heptanone
3-Heptanone is found in spearmint. 3-Heptanone is a flavouring ingredien Flavouring ingredient. 3-Heptanone is found in spearmint.
Ethyl isobutyl ketone
Ethyl isobutyl ketone is a volatile organic compound (VOC). Ethyl isobutyl ketone is occasionally found as a volatile component of normal human biofluids. It is a component of the feces in about 25\\% of the normal population. Volatile organic compounds from feces have the potential to help in the diagnosis of gastrointestinal disease. (PMID: 5556886, 17314143) [HMDB] Ethyl isobutyl ketone is a volatile organic compound (VOC). Ethyl isobutyl ketone is occasionally found as a volatile component of normal human biofluids. It is a component of the feces in about 25\\% of the normal population. Volatile organic compounds from feces have the potential to help in the diagnosis of gastrointestinal disease. (PMID: 5556886, 17314143).
(2R,4Z)-4-Hepten-2-ol
(2S,4Z)-4-Hepten-2-ol is found in fruits. (2S,4Z)-4-Hepten-2-ol is found in bananas. Found in bananas
4-Heptanone
4-Heptanone, also known as dipropyl ketone or 4-oxoheptane, belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Thus, 4-heptanone is considered to be an oxygenated hydrocarbon lipid molecule. 4-Heptanone is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. 4-Heptanone is a sweet, cheese, and cognac tasting compound. With regards to humans, 4-Heptanone has been found to be associated with several diseases such as kidney disease, perillyl alcohol administration for cancer treatment, pervasive developmental disorder not otherwise specified, and autism; 4-heptanone has also been linked to the inborn metabolic disorder celiac disease. Flavouring ingredient
5-Methyl-2-hexanone
5-Methyl-2-hexanone, also known as methyl isoamyl ketone or MIAK, belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. 5-Methyl-2-hexanone is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Thus, 5-methyl-2-hexanone is considered to be an oxygenated hydrocarbon lipid molecule. 5-Methyl-2-hexanone has been detected, but not quantified, in a few different foods, such as eggs, fruits, and tea. This could make 5-methyl-2-hexanone a potential biomarker for the consumption of these foods. Volatile component in fruit pulp of papaya (Carica papaya), black tea aroma and in cooked beef and egg aroma. 5-Methyl-2-hexanone is found in many foods, some of which are eggs, animal foods, fruits, and tea.
2-Methyl-3-hexanone
2-Methyl-3-hexanone belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
(±)-2-Methylhexanal
(±)-2-Methylhexanal is found in herbs and spices. (±)-2-Methylhexanal is a minor component of the essential oil of lemon balm, Melissa officinalis. Minor component of the essential oil of lemon balm, Melissa officinalis. (±)-2-Methylhexanal is found in tea and herbs and spices.
2,3-Hexanedione
Constituent of coffee, peach, roast chicken, beer, shoyu and clam. Flavour ingredient. 2,3-Hexanedione is found in many foods, some of which are animal foods, alcoholic beverages, coffee and coffee products, and pulses. 2,3-Hexanedione is found in alcoholic beverages. 2,3-Hexanedione is a constituent of coffee, peach, roast chicken, beer, shoyu and clam. 2,3-Hexanedione is a flavour ingredient
5-Oxohexanal
5-Oxohexanal is found in pulses. Poss. obtained from soya. Poss. obtained from soya. 5-Oxohexanal is found in pulses.
2-Methyl-3-pentenoic acid
2-Methyl-3-pentenoic acid is a flavouring ingredien Flavouring ingredient
3-Methylhexanal
3-Methylhexanal is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")
Prenyl formate
Prenyl formate 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-Ethoxy-3-methyl-2-butene
1-Ethoxy-3-methyl-2-butene is a flavouring ingredient. Flavouring ingredient
Di-1-propenyl sulfide
Di-1-propenyl sulfide is found in onion-family vegetables. Di-1-propenyl sulfide is a volatile constituent of garlic, onion and other Allium species. Volatile constituent of garlic, onion and other Allium subspecies Di-1-propenyl sulfide is found in onion-family vegetables.
Methyl 4-pentenoate
Methyl 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
1-Methylcyclohexanol
Methylenecyclohexane is a very useful compound in organic syntheses. It can be produced by a Wittig reaction or a Tebbe reaction from cyclohexanone, or as a side product of the dehydration of 2-methylcyclohexanol into 1-methylcyclohexene. (Wikipedia)
N-Mononitrosopiperazine
N-Mononitrosopiperazine is a metabolite of piperazine. Piperazine is an organic compound that consists of a six-membered ring containing two opposing nitrogen atoms. Piperazine exists as small alkaline deliquescent crystals with a saline taste. The piperazines are a broad class of chemical compounds, many with important pharmacological properties, which contain a core piperazine functional group. (Wikipedia)
Dihydro-4,4-dimethyl-2(3H)-furanone
Dihydro-4,4-dimethyl-2(3H)-furanone belongs to the class of organic compounds known as gamma butyrolactones. These 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.
3-Cyanoalanine
Beta-cyanoalanine, also known as propargylglycine, is a member of the class of compounds known as alpha amino acids. Alpha amino acids are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Beta-cyanoalanine is soluble (in water) and an extremely strong acidic compound (based on its pKa). Beta-cyanoalanine can be found in broad bean, which makes beta-cyanoalanine a potential biomarker for the consumption of this food product.
Hexenoic acid
Hexenoic acid, also known as a,b-hexenoate or alpha,beta-hexenoic acid, is a member of the class of compounds known as medium-chain fatty acids. Medium-chain fatty acids are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Hexenoic acid is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Hexenoic acid can be found in tea, which makes hexenoic acid a potential biomarker for the consumption of this food product.
(+/-)-1-Hepten-3-ol
(+/-)-1-hepten-3-ol is a member of the class of compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R) (R,R=alkyl, aryl) (+/-)-1-hepten-3-ol is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). (+/-)-1-hepten-3-ol is an acrylate, green, and metallic tasting compound found in pot marjoram, which makes (+/-)-1-hepten-3-ol a potential biomarker for the consumption of this food product.
dihydrouracil
COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Dihydrouracil (5,6-Dihydrouracil), a metabolite of Uracil, can be used as a marker for identification of dihydropyrimidine dehydrogenase (DPD)-deficient[1][2]. Dihydrouracil (5,6-Dihydrouracil), a metabolite of Uracil, can be used as a marker for identification of dihydropyrimidine dehydrogenase (DPD)-deficient[1][2].
1,3-Dimethyl-2-imidazolidinone
CONFIDENCE standard compound; INTERNAL_ID 2486
4-methylpent-3-enoic acid
A methyl-branched chain fatty acid that is pent-3-enoic acid substituted by a methyl group at position 4.
Lactone-(Z)-5-Hydroxy-3-methyl-2-pentenoic acid|Lactone-5-Hydroxy-3-methyl-2-pentenoic-acid, 9CI
5-hydroxy-3-methylfuran-2(5H)-one
A butenolide that is furan-2(5H)-one substituted by a methyl group at position 3 and a hydroxy group at position 4.
Acetonylacetone
A diketone that is hexane substituted by oxo groups at positions 2 and 5. It is a toxic metabolite of hexane and of 2-hexanone D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D002800 - Cholinesterase Inhibitors D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D003432 - Cross-Linking Reagents D009676 - Noxae > D009498 - Neurotoxins D004791 - Enzyme Inhibitors
methimazole
H - Systemic hormonal preparations, excl. sex hormones and insulins > H03 - Thyroid therapy > H03B - Antithyroid preparations > H03BB - Sulfur-containing imidazole derivatives D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D013956 - Antithyroid Agents C147908 - Hormone Therapy Agent > C547 - Hormone Antagonist > C885 - Antithyroid Agent CONFIDENCE standard compound; INTERNAL_ID 1167
1,3-Dimethyl-2-imidazolidinon
CONFIDENCE standard compound; INTERNAL_ID 2231
Prolinamide
CONFIDENCE standard compound; INTERNAL_ID 2201 CONFIDENCE standard compound; EAWAG_UCHEM_ID 3147
d-Hexanolactone
Isolated from coconut oil (Cocos nucifera), heated milk fat, butter, chicken fat and yoghurtand is also in various fruits e.g. papaya, pineapple, raspberry, strawberry and plums [DFC]. 5-Methyl-delta-valerolactone is found in milk and milk products, animal foods, and fruits.
γ-Caprolactone
γ-Hexalactone is a gamma-lactone found in ripe fruits. γ-Hexalactone induces DNA damage and acts a substrate of paraoxonase 1 (PON1)[1][2][3]. γ-Hexalactone is a gamma-lactone found in ripe fruits. γ-Hexalactone induces DNA damage and acts a substrate of paraoxonase 1 (PON1)[1][2][3].
4-Heptanone
A dialkyl ketone that is heptane in which the two methylene protons at position 4 have been replaced by an oxo group.
5,6-Dihydrouracil
A pyrimidine obtained by formal addition of hydrogen across the 5,6-position of uracil.
Toukalide
γ-Hexalactone is a gamma-lactone found in ripe fruits. γ-Hexalactone induces DNA damage and acts a substrate of paraoxonase 1 (PON1)[1][2][3]. γ-Hexalactone is a gamma-lactone found in ripe fruits. γ-Hexalactone induces DNA damage and acts a substrate of paraoxonase 1 (PON1)[1][2][3].
UNII:29HK385L3G
2-Methyl-4-pentenoic Acid is an organic acid. 2-Methyl-4-pentenoic Acid is an organic acid.
Di-1-propenyl sulfide
An organic sulfide that is hydrogen sulfide substituted by two prop-1-en-1-yl groups. It is a volatile constituent found in garlic and onions.
Hexane-2,3-dione
An alpha-diketone that is hexane substituted by oxo groups at positions 2 and 3 respectively.
trans-Hex-2-enoic acid
(E)-2-Hexenoic acid is fatty acid formed by the action of fatty acid synthases from acetyl-CoA and malonyl-CoA precursors. It is involved in the fatty acid biosynthesis pathway. Specifically, it is the product of reaction between (R)-3-Hydroxyhexanoic acid and fatty-acid Synthase. (E)-2-Hexenoic acid is found in many foods, some of which are alcoholic beverages, fruits, tea, and fats and oils. It is used as flavouring agent.
3-Amino-2-piperidinone
3-aminopiperidine-2-one is a metabolite from all living organisms. 3-aminopiperidine-2-one is a delta-lactam that is 2-piperidone substituted at position 3 by an amino group.
Native Sweet Potato Non-Prostatic Acid Phosphatase
1H-Imidazole-1-ethanol, 4,5-dihydro-, 2-norcoco alkyl derivs.
1-methyltetrahydro-2(1H)-pyrimidinone(SALTDATA: FREE)
2-(4,5-dihydro-1H-pyrazol-1-yl)ethanol(SALTDATA: FREE)
(3S)-3-Aminopyrrolidine-2,5-dione
D018377 - Neurotransmitter Agents > D018846 - Excitatory Amino Acids
3-Aminopyrrolidine-2,5-dione
D018377 - Neurotransmitter Agents > D018846 - Excitatory Amino Acids
FR-0140
COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Dihydrouracil (5,6-Dihydrouracil), a metabolite of Uracil, can be used as a marker for identification of dihydropyrimidine dehydrogenase (DPD)-deficient[1][2]. Dihydrouracil (5,6-Dihydrouracil), a metabolite of Uracil, can be used as a marker for identification of dihydropyrimidine dehydrogenase (DPD)-deficient[1][2].
oil garlic
D004791 - Enzyme Inhibitors > D065607 - Cytochrome P-450 Enzyme Inhibitors D020011 - Protective Agents > D016588 - Anticarcinogenic Agents D020011 - Protective Agents > D000975 - Antioxidants D000970 - Antineoplastic Agents
Gamma-Caprolactone
Gamma-Caprolactone, also known as 4-ethyl-4-butanolide or 4-hexanolide, 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. Thus, Gamma-caprolactone is considered to be a fatty ester lipid molecule. Gamma-Caprolactone is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Gamma-Caprolactone exists in all eukaryotes, ranging from yeast to humans. Outside of the human body, Gamma-caprolactone has been detected, but not quantified in several different foods, such as potato, cereals and cereal products, pomes, alcoholic beverages, and fruits. It is occasionally found as a volatile component of human urine. In some cases differences up to an order of magnitude are observed. It has been also found in the polar fraction of human blood. Constituent of fruits, e.g. apple, raspberry, strawberry, wine grapes, quince etcand is) also present in French fried potato, wheat bread, crispbread, butter, red or white wine and cooked beef. xi-5-Ethyldihydro-2(3H)-furanone is found in many foods, some of which are animal foods, fruits, pomes, and potato. γ-Hexalactone is a gamma-lactone found in ripe fruits. γ-Hexalactone induces DNA damage and acts a substrate of paraoxonase 1 (PON1)[1][2][3]. γ-Hexalactone is a gamma-lactone found in ripe fruits. γ-Hexalactone induces DNA damage and acts a substrate of paraoxonase 1 (PON1)[1][2][3].
muscimol
A member of the class of isoxazoles that is 1,2-oxazol-3(2H)-one substituted by an aminomethyl group at position 5. It has been isolated from mushrooms of the genus Amanita. D018377 - Neurotransmitter Agents > D018682 - GABA Agents > D018755 - GABA Agonists D009676 - Noxae > D011042 - Poisons > D009183 - Mycotoxins
Allyl Sulfide
D004791 - Enzyme Inhibitors > D065607 - Cytochrome P-450 Enzyme Inhibitors D020011 - Protective Agents > D016588 - Anticarcinogenic Agents D020011 - Protective Agents > D000975 - Antioxidants D000970 - Antineoplastic Agents
1-Nitrosopiperidine
A nitrosamine that is piperidine in which the hydrogen attached to the nitrogen is replaced by a nitroso group. One of the many carcinogens detected in cigarette smoke, it is found in meat, cheese and spices that have been treated with the preservative sodium nitrite. D009676 - Noxae > D002273 - Carcinogens D009676 - Noxae > D009153 - Mutagens
Glycine Anhydride
D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D054659 - Diketopiperazines
N-Methylhydantoin
A imidazolidine-2,4-dione that is the N-methyl-derivative of hydantoin. N-Methylhydantoin is a product of degradation of creatinine by bacteria. N-Methylhydantoin is a product of degradation of creatinine by bacteria.
cis-2-hydroxypenta-2,4-dienoic acid
The cis-isomer of 2-hydroxypenta-2,4-dienoic acid.
ethyl (2Z)-but-2-enoate
A but-2-enoate ester obtained by the formal condensation of isocrotonic acid with ethanol.
3-cyano-L-alanine zwitterion
An L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 3-cyano-L-alanine. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).
(Z,Z)-di-1-propenyl sulfide
A di-1-propenyl sulfide in which the two double bonds adopt cis-configuration.
(E,Z)-di-1-propenyl sulfide
A di-1-propenyl sulfide in which one of the double bonds adopts a trans-configuration and the other double bond adopts a cis-configuration.
2-hydroxypenta-2,4-dienoic acid
A 5-carbon, bis-unsaturated, alpha-hydroxy fatty acid metabolite of the proteobacterium substrate 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid (HOPDA).
(2Z)-2-hydroxypenta-2,4-dienoic acid
A 2-hydroxypenta-2,4-dienoic acid in which the double bond between positions 2 and 3 has Z- (trans-) geometry.
3-Aminopiperidine-2-one
A delta-lactam that is 2-piperidone substituted at position 3 by an amino group.
4-Hydroxy-5-methyl-3-furanone
A member of the class of furans that is 5-methyl-2,3-dihydrofuran with a hydroxy group at position 4 and a keto group at position 3.
(E,E)-di-1-propenyl sulfide
A di-1-propenyl sulfide in which the two double bonds adopt trans-configuration.
3-methylsuccinic anhydride
A tetrahydrofurandione that is succinic anhydride substituted by a methyl group at position 3.
1,1'-thiobis-1-propene
{"Ingredient_id": "HBIN000525","Ingredient_name": "1,1'-thiobis-1-propene","Alias": "NA","Ingredient_formula": "C6H10S","Ingredient_Smile": "CC=CSC=CC","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "34682","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
3,3-thiobis-1-propene
{"Ingredient_id": "HBIN007208","Ingredient_name": "3,3-thiobis-1-propene","Alias": "NA","Ingredient_formula": "C6H10S","Ingredient_Smile": "C=CCSCC=C","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "34677","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
(3R,5S)-3,5-dimethyltetrahydrofuran-2-one
{"Ingredient_id": "HBIN009554","Ingredient_name": "(3R,5S)-3,5-dimethyltetrahydrofuran-2-one","Alias": "(3R,5S)-3,5-dimethyloxolan-2-one; (3R,5S)-3,5-dimethyl-2-tetrahydrofuranone; InChI=1/C6H10O2/c1-4-3-5(2)8-6(4)7/h4-5H,3H2,1-2H3/t4-,5+/m1/s","Ingredient_formula": "C6H10O2","Ingredient_Smile": "CC1CC(OC1=O)C","Ingredient_weight": "114.14 g/mol","OB_score": "83.94599865","CAS_id": "1185220","SymMap_id": "SMIT11919","TCMID_id": "NA","TCMSP_id": "MOL010956","TCM_ID_id": "NA","PubChem_id": "5324164","DrugBank_id": "NA"}
(4S,5R)-4-hydroxy-5-hydroxymethyl-furan-2-one
{"Ingredient_id": "HBIN010896","Ingredient_name": "(4S,5R)-4-hydroxy-5-hydroxymethyl-furan-2-one","Alias": "NA","Ingredient_formula": "C6H10O2","Ingredient_Smile": "CC1CC(=O)OC1C","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "42832","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
β-hydroxy-α-methylene-γ-butyllactone
{"Ingredient_id": "HBIN018153","Ingredient_name": "\u03b2-hydroxy-\u03b1-methylene-\u03b3-butyllactone","Alias": "NA","Ingredient_formula": "C5H6O3","Ingredient_Smile": "Not Available","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "10487","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
