Exact Mass: 102.0983
Exact Mass Matches: 102.0983
Found 301 metabolites which its exact mass value is equals to given mass value 102.0983,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
Valerate
Valeric acid, or pentanoic acid, is a straight chain alkyl carboxylic acid with the chemical formula CH3(CH2)3COOH. Like other low molecular weight carboxylic acids, it has a very unpleasant odor. Valeric acid is commonly found in human feces, with an average concentration of 2.4 umol/g feces (range of 0.6-3.8 umol/g) (PMID:6740214). Valeric acid is produced by the gut microbiota, typically Clostridia species and other gut bacterial species such as Megasphaera massiliensis MRx0029 (PMID:30052654) via the condensation of ethanol with propionic acid (PMID:18116989). Valeric acid is largely considered as a gut microbial metabolite. Recently, valeric acid has been found to exert strong gut protective effects. Studies involving mice that received high doses of radiation showed that valeric acid replenishment (via oral gavage) elevated the survival rate of irradiated mice, protected hematogenic organs (such as the thymus and spleen), improved gastrointestinal (GI) tract function and enhanced intestinal epithelial integrity (PMID:31931652 ). Valeric acid was also found to restore the enteric bacteria taxonomic proportions and reprogram the small intestinal protein profile to normal levels. Valeric acid, like butyric acid, also appears to be a potent histone deacetylase (HDAC) inhibitor. High levels of HDAC proteins have been implicated in a variety of disease pathologies, from cancer and colitis to cardiovascular disease and neurodegeneration (PMID:30052654). Valeric acid is also found in certain plants, specifically in the perennial flowering plant valerian (Valeriana officinalis), from which it gets its name. Industrially valeric acid is primarily used is in the synthesis of its esters. Volatile esters of valeric acid tend to have pleasant odors and are used in perfumes and cosmetics. Ethyl valerate and pentyl valerate are used as food additives because of their fruity flavours. Hydrolysis of these valerate-containing food additives in the gut can also lead to the appearance of valerate in blood, urine and stool samples. Minor constituent of biological systems e.g. yeast fat, some plant oilsand is also present in blue cheeses, wines, apple, banana, morello cherry, cooked shrimp, scallop, roasted peanut, roasted filberts and other foodstuffs. Flavouring agent. Pentanoic acid is found in many foods, some of which are red raspberry, pepper (c. frutescens), tea, and fats and oils. KEIO_ID V002
Diethylnitrosamine
CONFIDENCE standard compound; EAWAG_UCHEM_ID 3452 D009676 - Noxae > D000477 - Alkylating Agents N-Nitrosodiethylamine (Diethylnitrosamine) is a potent hepatocarcinogenic dialkylnitrosoamine. N-Nitrosodiethylamine is mainly present in tobacco smoke, water, cheddar cheese, cured, fried meals and many alcoholic beverages. N-Nitrosodiethylamine is responsible for the changes in the nuclear enzymes associated with DNA repair/replication. N-Nitrosodiethylamine results in various tumors in all animal species. The main target organs are the nasal cavity, trachea, lung, esophagus and liver.
Cadaverine
Cadaverine is a foul-smelling diamine formed by bacterial decarboxylation of lysine that occurs during protein hydrolysis during putrefaction of animal tissue. However, this diamine is not purely associated with putrefaction. It is also produced in small quantities by mammals. In particular, it is partially responsible for the distinctive smell of urine and semen. Elevated levels of cadaverine have been found in the urine of some patients with defects in lysine metabolism. Cadaverine is toxic in large doses. In rats it had a low acute oral toxicity of more than 2000 mg/kg body weight .; Cadaverine is a foul-smelling molecule produced by protein hydrolysis during putrefaction of animal tissue. Cadaverine is a toxic diamine with the formula NH2(CH2)5NH2, which is similar to putrescine. Cadaverine is also known by the names 1,5-pentanediamine and pentamethylenediamine. Cadaverine is a foul-smelling diamine formed by bacterial decarboxylation of lysine that occurs during protein hydrolysis during putrefaction of animal tissue. However, this diamine is not purely associated with putrefaction. Cadaverine is a toxic diamine with the formula NH2(CH2)5NH2, which is similar to putrescines NH2(CH2)4NH2. Cadaverine is also known by the names 1,5-pentanediamine and pentamethylenediamine. It is also produced in small quantities by mammals. In particular, it is partially responsible for the distinctive smell of urine and semen. Elevated levels of cadaverine have been found in the urine of some patients with defects in lysine metabolism. Cadaverine is toxic in large doses. In rats it had a low acute oral toxicity of more than 2000 mg/kg body weight. Cadaverine can be found in Corynebacterium (PMID:27872963). Acquisition and generation of the data is financially supported in part by CREST/JST. C78272 - Agent Affecting Nervous System > C66880 - Anticholinergic Agent KEIO_ID C032
Betaine aldehyde
Betaine aldehyde, also known as BTL, belongs to the class of organic compounds known as tetraalkylammonium salts. These are organonitrogen compounds containing a quaternary ammonium substituted with four alkyl chains. Betaine aldehyde is an extremely weak basic (essentially neutral) compound (based on its pKa). In humans, betaine aldehyde is involved in betaine metabolism. Outside of the human body, betaine aldehyde has been detected, but not quantified in, several different foods, such as sourdoughs, summer savouries, loganberries, burbots, and celery stalks. This could make betaine aldehyde a potential biomarker for the consumption of these foods. Betaine aldehyde is an intermediate in the metabolism of glycine, serine, and threonine. The human aldehyde dehydrogenase (EC 1.2.1.3) facilitates the conversion of betaine aldehyde into glycine betaine. Betaine aldehyde is a substrate for choline dehydrogenase (PMID: 12467448, 7646513). Betaine aldehyde is an intermediate in the metabolism of glycine, serine and threonine. The human aldehyde dehydrogenase (EC 1.2.1.3) facilitates the conversion of betaine aldehyde to glycine betaine. Betaine aldehyde is a substrate for Choline dehydrogenase (mitochondrial). (PMID: 12467448, 7646513) [HMDB]. Betaine aldehyde is found in many foods, some of which are celery leaves, pummelo, star anise, and grape. COVID info from COVID-19 Disease Map KEIO_ID B044 Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
Isovaleric acid
Isovaleric acid, is a natural fatty acid found in a wide variety of plants and essential oils. Isovaleric acid is clear colorless liquid that is sparingly soluble in water, but well soluble in most common organic solvents. It has been suggested that isovaleric acid from pilot whales, a species frequently consumed in the Faroe Islands, may be the unusual dietary factor in prolonged gestation in the population of the Faroe Islands. Previous studies suggested that was due to the high intake of n-3 polyunsaturated fatty acids has been, but fatty acid data for eicosapentaenoic acid (EPA) and docosahexanoic acid (DHA) in blood lipids of Faroese and Norwegians was reviewed in terms of the type of fish eaten (mostly lean white fish with DHA much greater than EPA); the popular lean fish, thus, probably provides too little EPA to produce a marked effect on human biochemistry (PMID 2646392). Isovaleric acid is found to be associated with isovaleric acidemia, which is an inborn error of metabolism. Flavouring agent. Simple esters are used in flavourings. Constituent of hops, cheese etc.; an important component of cheese aroma and flavour CONFIDENCE standard compound; INTERNAL_ID 152 KEIO_ID I018 Isovaleric acid is a natural fatty acid and known to effect on neonatal death and possible Jamaican vomiting sickness in human. Isovaleric acid is a natural fatty acid and known to effect on neonatal death and possible Jamaican vomiting sickness in human.
N-Methylputrescine
N-Methylputrescine is a byproduct of putrescine (a diamine), via methylation by putrescine N-methyltransferase (PMT; EC 2.1.1.53). N-methylputrescine is able to affect protein synthesis to a small extent in stimulated H-35 hepatoma cells, being an inhibitor of cellular insulin-induced ornithine decarboxylase activity. (PMID: 2051998). Putrescine is related to cadaverine (another polyamine). Both are produced by the breakdown of amino acids in living and dead organisms and both are toxic in large doses. Putrescine and cadaverine are largely responsible for the foul odor of putrefying flesh, but also contribute to the odor of such processes as bad breath and bacterial vaginosis. Putrescine is also found in semen. Putrescine attacks s-adenosyl methionine and converts it to spermidine. Spermidine in turn attacks another s-adenosyl methionine and converts it to spermine. Putrescine is synthesized in small quantities by healthy living cells by the action of ornithine decarboxylase. N-Methylputrescine is a microbial metabolite. N-Methylputrescine is a byproduct of putrescine (a diamine), via methylation by putrescine N-methyltransferase (PMT; EC 2.1.1.53). N-methylputrescine is able to affect protein synthesis to a small extent in stimulated H-35 hepatoma cells, being an inhibitor of cellular insulin-induced ornithine decarboxylase activity. (PMID: 2051998). Putrescine is related to cadaverine (another polyamine). Both are produced by the breakdown of amino acids in living and dead organisms and both are toxic in large doses. Putrescine and cadaverine are largely responsible for the foul odor of putrefying flesh, but also contribute to the odor of such processes as bad breath and bacterial vaginosis. Putrescine is also found in semen. Putrescine attacks s-adenosyl methionine and converts it to spermidine. Spermidine in turn attacks another s-adenosyl methionine and converts it to spermine. Putrescine is synthesized in small quantities by healthy living cells by the action of ornithine decarboxylase. [HMDB]
Ethylmethylacetic acid
Ethylmethylacetic acid, also known as alpha-methyl butyric acid or a-methyl butyrate, belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present. Ethylmethylacetic acid is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Ethylmethylacetic acid is a carboxylic acid found in low amounts in normal humans (PMID 3372640)
Butyl formate
Butyl formate is a formate ester resulting from the formal condensation of formic acid with the hydroxy group of butan-1-ol. It has been found in apples, strawberries, sherry and Pamesan cheese, and it has a fruity, plum-like odour and taste. It has a role as a polar aprotic solvent, a flavouring agent and a fragrance. It derives from a butan-1-ol. Butyl formate, also known as butyl methanoate or fema 2916, belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Butyl formate has been detected, but not quantified, in blackcurrants and pineapples. Flavouring agent. Butyl formate is found in pineapple and blackcurrant.
3-Hydroxy-2-pentanone
(±)-3-Hydroxy-2-pentanone is found in milk and milk products. (±)-3-Hydroxy-2-pentanone is a flavouring agent. (±)-3-Hydroxy-2-pentanone is present in yoghurt. 3-Hydroxy-2-pentanone is a secondary alpha-hydroxy ketone. 3-Hydroxy-2-pentanone is a natural product found in Allium cepa with data available. It is used as a food additive .
Isohexanol
4-methylpentan-1-ol is a primary alcohol that is pentan-1-ol bearing an additional methyl substituent at position 4. It has a role as a metabolite. It is a primary alcohol and an alkyl alcohol. 4-Methyl-1-pentanol is a natural product found in Vitis vinifera, Zanthoxylum schinifolium, and other organisms with data available. 4-Methyl-1-pentanol is a metabolite found in or produced by Saccharomyces cerevisiae. A primary alcohol that is pentan-1-ol bearing an additional methyl substituent at position 4. 4-Methyl-1-pentanol (Isohexanol) is a volatile aroma compound of red wine from cv. Kalecik Karasι[1]. 4-Methyl-1-pentanol (Isohexanol) is a volatile aroma compound of red wine from cv. Kalecik Karasι[1].
1-Hexanol
1-Hexanol is an organic alcohol with a six carbon chain and a condensed structural formula of CH3(CH2)5OH. This colorless liquid is slightly soluble in water, but miscible with ether and ethanol. Two additional straight chain isomers of 1-hexanol exist, 2-hexanol and 3-hexanol, both of which differ by the location of the hydroxyl group. Many isomeric alcohols have the formula C6H13OH. 1-hexanol is believed to be a component of the odour of freshly mowed grass. It is used in the perfume industry and as a flavouring agent. 1-Hexanol is found in many foods, some of which are lemon, tea, yellow bell pepper, and hyssop. 1-Hexanol is a common constituent of essential oils (e.g. orange peel oil). 1-Hexanol is an organic alcohol with a six carbon chain and a condensed structural formula of CH3(CH2)5OH. This colorless liquid is slightly soluble in water, but miscible with ether and ethanol. Two additional straight chain isomers of 1-hexanol exist, 2-hexanol and 3-hexanol, both of which differ by the location of the hydroxyl group. Many isomeric alcohols have the formula C6H13OH. 1-hexanol is believed to be a component of the odour of freshly mown grass. It is used in the perfume industry. D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D000777 - Anesthetics D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D018680 - Cholinergic Antagonists
(±)-3-Methyl-1-pentanol
(±)-3-Methyl-1-pentanol, also known as 3-ethylbutanol or 3-methyl-(+/-)-1-pentanol, belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl). (±)-3-Methyl-1-pentanol is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Thus, (±)-3-Methyl-1-pentanol is considered to be a fatty alcohol lipid molecule. (±)-3-Methyl-1-pentanol is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. (±)-3-Methyl-1-pentanol is a cocoa, cognac, and fruity tasting compound. (±)-3-Methyl-1-pentanol has been detected, but not quantified, in cornmints. (±)-3-methyl-1-pentanol, also known as 3-ethylbutanol or 3-methyl-(.+/-.)-1-pentanol, is a member of the class of compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl). Thus, (±)-3-methyl-1-pentanol is considered to be a fatty alcohol lipid molecule (±)-3-methyl-1-pentanol is soluble (in water) and an extremely weak acidic compound (based on its pKa). (±)-3-methyl-1-pentanol can be found primarily in feces. Within the cell, (±)-3-methyl-1-pentanol is primarily located in the cytoplasm. It can also be found in the extracellular space.
Tetrahydro-2-furanmethanol
xi-Tetrahydro-2-furanmethanol is found in fermented soya hydrolysate (shoyu). It is used as a food additive .
3-Hexanol
3-Hexanol, also known as fema 3351 or 3-hexyl alcohol, belongs to the class of organic 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). 3-Hexanol is an alcoholic, ether, and medicinal tasting compound. 3-Hexanol is found, on average, in the highest concentration within safflowers. 3-Hexanol has also been detected, but not quantified, in several different foods, such as green bell peppers, orange bell peppers, pepper (c. annuum), red bell peppers, and yellow bell peppers. 3-Hexanol occurs naturally in the flavor and aroma of plants such as pineapple and is used as a food additive to add flavor. 3-Hexanol is found in many foods, some of which are pepper (c. annuum), red bell pepper, orange bell pepper, and green bell pepper.
2-Hexanol
2-Hexanol, also known as hexan-2-ol, belongs to the class of organic 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). 2-Hexanol is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Thus, 2-hexanol is considered to be a fatty alcohol lipid molecule. 2-Hexanol (or hexan-2-ol) is a six carbon alcohol in which the OH group is located on the second carbon atom. Its chemical formula is C6H14O or C6H13OH. 2-Hexanol is a chemical and winey tasting compound. 2-Hexanol is found, on average, in the highest concentration within safflowers. 2-Hexanol has also been detected, but not quantified, in several different foods, such as pepper (c. frutescens), tea, green bell peppers, corns, and orange bell peppers. This could make 2-hexanol a potential biomarker for the consumption of these foods. 2-Hexanol, with regard to humans, has been linked to the inborn metabolic disorder celiac disease. It is an isomer of the other hexanols. 2-Hexanol has a chiral center and can be resolved into enantiomers. 2-hexanol, also known as hexan-2-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). Thus, 2-hexanol is considered to be a fatty alcohol lipid molecule. 2-hexanol is soluble (in water) and an extremely weak acidic compound (based on its pKa). 2-hexanol is a chemical and winey tasting compound and can be found in a number of food items such as safflower, green bell pepper, pepper (c. frutescens), and red bell pepper, which makes 2-hexanol a potential biomarker for the consumption of these food products. 2-hexanol can be found primarily in saliva. 2-hexanol exists in all eukaryotes, ranging from yeast to humans. 2-Hexanol (or hexan-2-ol) is a six carbon alcohol in which the OH group is located on the second carbon atom. Its chemical formula is C6H14O or C6H13OH. It is an isomer of the other hexanols. 2-Hexanol has a chiral center and can be resolved into two different enantiomers .
Propyl acetate
Propyl acetate, also known as 1-acetoxypropane or propyl ethanoate, belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). It is formed by the esterification of acetic acid and 1-propanol (known as a condensation reaction), often via Fischer–Speier esterification, with sulfuric acid as a catalyst and water produced as a byproduct. This clear, colorless liquid is known by its characteristic odor of pears. Propyl acetate is a drug. Propyl acetate is a bitter, celery, and fruity tasting compound. It has been detected, but not quantified, in several different foods, such as muskmelons, figs, apples, pineapples, and cocoa beans. Due to this fact, it is commonly used in fragrances and as a flavor additive. Propyl acetate has been found to be associated with the diseases such as nonalcoholic fatty liver disease; also propyl acetate has been linked to the inborn metabolic disorders including celiac disease. Flavouring agent. Propyl acetate is found in many foods, some of which are fig, apple, papaya, and cocoa bean.
2-Methylpropyl formate
2-Methylpropyl formate is found in alcoholic beverages. 2-Methylpropyl formate is found in brandy, rum, beer, and vinegar. 2-Methylpropyl formate is used in fruit flavourin Found in brandy, rum, beer, and vinegar. It is used in fruit flavouring.
Methyl butyrate
Methyl butyrate belongs to the class of organic compounds known as organic acid methyl esters. Organic acid methyl esters are compounds containing an organic acid that is esterified with a methyl group. They have the general structure RC(=O)OR, where R= aliphatic tail or organyl group and R=methyl group. Methyl butyrate is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Found in many fruits, e.g. apple juice, apricot, blackberry, nectarine etc., also present in cheeses, butter, milk, white wine, coffee and black tea. Flavouring ingredient
Ethyl propionate
Ethyl propanoate, also known as fema 2456, belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom, forming an ester group. Ethyl propanoate exists as a solid. It is very hydrophobic, practically insoluble in water, and a relatively neutral molecule. Ethyl propanoate exists in all eukaryotes, ranging from yeast to humans. Ethyl propanoate has been found to be associated with several known diseases as autism, irritable bowel syndrome, ulcerative colitis, and nonalcoholic fatty liver disease; also ethyl propanoate has been linked to the inborn metabolic disorders including celiac disease. As a volatile organic compound, ethyl propionate has been identified as a fecal biomarker of Clostridium difficile infection (PMID:30986230). It is used in fruity and rum flavour compositions. Ethyl propionate is found in many foods, some of which are apple, fig, black elderberry, and olive.
Isopropyl acetate
Isopropyl acetate is found in alcoholic beverages. Isopropyl acetate is isolated from ripening melons, apples, bananas, blackcurrants, other fruits and grape oil. Also present in cheddar cheese, soybean, beer, red wine, white wine and plum brandy. Isopropyl acetate is a flavouring ingredient Isopropyl acetate is a solvent with a wide variety of manufacturing uses that is miscible with most other organic solvents, and moderately soluble in water. It is used as a solvent for cellulose, plastics, oil and fats. It is a component of some printing inks and perfumes. Isopropyl acetate is an ester, an organic compound which is the product of condensation of acetic acid and isopropanol. It is a clear, colorless liquid with a characteristic fruity odor Isolated from ripening melons, apples, bananas, blackcurrants, other fruits and grape oiland is also present in cheddar cheese, soybean, beer, red wine, white wine and plum brandy. Flavouring ingredient
3-Methyl-2-butene-1-thiol
3-Methyl-2-butene-1-thiol is found in alcoholic beverages. Substance responsible for ``sun-struck flavour of beer. 3-Methyl-2-butene-1-thiol is found in coffee. 3-Methyl-2-butene-1-thiol is used in food flavouring Substance responsible for ``sun-struck flavour of beer. Found in coffee. It is used in food flavourings.
Methyl isobutyrate
Methyl isobutyrate, also known as fema 2694, belongs to the class of organic compounds known as methyl esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR, where R=H or organyl group and R=methyl group. Methyl isobutyrate is an organic compound with the formula CH3O2CCH(CH3)2. Methyl isobutyrate is an apple, floral, and flower tasting compound. methyl isobutyrate has been detected, but not quantified, in several different foods, such as fruits, herbs and spices, pineapples, pomes, and potato. This could make methyl isobutyrate a potential biomarker for the consumption of these foods. Found in various fruits, e.g. apple, banana, kumquat peel, wild blueberry, strawberryand is also present in French fried potato, dill herb and Russian champagnes. Flavouring agent.
3-methyl-2-pentanol
3-methylpentan-2-ol, also known as 2-hydroxy-3-methylpentane, 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). 3-methylpentan-2-ol is soluble (in water) and an extremely weak acidic compound (based on its pKa). 3-methylpentan-2-ol can be found in tea, which makes 3-methylpentan-2-ol a potential biomarker for the consumption of this food product. 3-methyl-2-pentanol, also known as 2-Hydroxy-3-methylpentane, is classified as a member of the Secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R) (R,R=alkyl, aryl). 3-methyl-2-pentanol is considered to be soluble (in water) and basic. 3-methyl-2-pentanol can be found in Tea
2,4-Dimethyl-1,3-dioxolane
2,4-Dimethyl-1,3-dioxolane is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")
(S)-2-Methylbutanoic acid
(S)-2-Methylbutanoic acid is found in fats and oils. (S)-2-Methylbutanoic acid is isolated from many essential oils and other biol. sources. Isolated from many essential oils and other biol. sources. (S)-2-Methylbutanoic acid is found in fats and oils.
1-(Methylthio)-1-butene
1-(Methylthio)-1-butene is found in nuts. 1-(Methylthio)-1-butene is a food flavouring ingredient. 1-(Methylthio)-1-butene is present in roasted peanuts. 1-(Methylthio)-1-butene is a flavouring ingredient. It is found in roasted peanuts.
Cyclopentanethiol
Cyclopentanethiol is a flavouring ingredient. Flavouring ingredient
Tetrahydro-2-methyl-3-furanol
Tetrahydro-2-methyl-3-furanol is found in nuts. Tetrahydro-2-methyl-3-furanol is a constituent of roasted peanut volatiles and cooked meat aroma model systems. Constituent of roasted peanut volatiles and cooked meat aroma model systems. Tetrahydro-2-methyl-3-furanol is found in nuts.
2-Methyl-1-propenethiol
2-Methyl-1-propenethiol is found in onion-family vegetables. 2-Methyl-1-propenethiol is a volatile flavour component of Allium species. Volatile flavour component of Allium subspecies 2-Methyl-1-propenethiol is found in onion-family vegetables.
Pivalic acid
Pivalic acid is a carboxylic acid with a molecular formula of (CH3)3CCO2H. This colourless, odiferous organic compound is solid at room temperature. Relative to esters of most carboxylic acids, esters of pivalic acid are unusually resistant to hydrolysis. Some applications result from this thermal stability. Polymers derived from pivalate esters of vinyl alcohol are highly reflective lacquers. The pivaloyl (abbreviated piv or pv) group is a protective group for alcohols in organic synthesis.
1-Hydroxy-2-pentanone
1-hydroxy-2-pentanone belongs to the family of Alpha Ketoaldehydes. These are organic compounds containing an aldehyde substituted with a keto group on the adjacent carbon.
Isohexanol
Isohexanol, also known as 4-methylpentanol or isohexyl alcohol, belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl). Isohexanol is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Thus, isohexanol is considered to be a fatty alcohol lipid molecule. These are compounds comprising the primary alcohol functional group, with the general strucuture RCOH (R=alkyl, aryl). 4-Methyl-1-pentanol (Isohexanol) is a volatile aroma compound of red wine from cv. Kalecik Karasι[1]. 4-Methyl-1-pentanol (Isohexanol) is a volatile aroma compound of red wine from cv. Kalecik Karasι[1].
2-isopropylaminoethylamine
2-isopropylaminoethylamine is classified as a member of the Dialkylamines. Dialkylamines are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen. 2-isopropylaminoethylamine is considered to be soluble (in water) and basic
2-Methylpentan-3-ol
2-methylpentan-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). 2-methylpentan-3-ol is soluble (in water) and an extremely weak acidic compound (based on its pKa). 2-methylpentan-3-ol can be found in tea, which makes 2-methylpentan-3-ol a potential biomarker for the consumption of this food product.
2-Methylpentan-2-ol
2-methylpentan-2-ol is a member of the class of compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). 2-methylpentan-2-ol is soluble (in water) and an extremely weak acidic compound (based on its pKa). 2-methylpentan-2-ol is a pungent tasting compound and can be found in a number of food items such as red bell pepper, pepper (c. annuum), orange bell pepper, and apple, which makes 2-methylpentan-2-ol a potential biomarker for the consumption of these food products.
3-Methylpentan-3-ol
3-methylpentan-3-ol is a member of the class of compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). Thus, 3-methylpentan-3-ol is considered to be a fatty alcohol lipid molecule. 3-methylpentan-3-ol is soluble (in water) and an extremely weak acidic compound (based on its pKa). 3-methylpentan-3-ol is a fruity, green, and leafy tasting compound and can be found in a number of food items such as green bell pepper, pepper (c. annuum), orange bell pepper, and red bell pepper, which makes 3-methylpentan-3-ol a potential biomarker for the consumption of these food products.
Guanylurea
CONFIDENCE standard compound; INTERNAL_ID 2784 CONFIDENCE standard compound; INTERNAL_ID 8709 CONFIDENCE Reference Standard (Level 1) CONFIDENCE standard compound; EAWAG_UCHEM_ID 3253
N-Nitrosodiethylamine
N-nitrosodiethylamine is a clear slightly yellow liquid. Boiling point 175-177 °C. Can reasonably be anticipated to be a carcinogen. Used as a gasoline and lubricant additive and as an antioxidant and stabilizer in plastics. N-nitrosodiethylamine is a nitrosamine that is N-ethylethanamine substituted by a nitroso group at the N-atom. It has a role as a mutagen, a hepatotoxic agent and a carcinogenic agent. N-Nitrosodiethylamine is a synthetic light-sensitive, volatile, clear yellow oil that is soluble in water, lipids, and other organic solvents. It is used as gasoline and lubricant additive, antioxidant, and stabilizer for industry materials. When heated to decomposition, N-nitrosodiethylamine emits toxic fumes of nitrogen oxides. N-Nitrosodiethylamine affects DNA integrity, probably by alkylation, and is used in experimental research to induce liver tumorigenesis. It is considered to be reasonably anticipated to be a human carcinogen. (NCI05) A nitrosamine derivative with alkylating, carcinogenic, and mutagenic properties. D009676 - Noxae > D000477 - Alkylating Agents N-Nitrosodiethylamine (Diethylnitrosamine) is a potent hepatocarcinogenic dialkylnitrosoamine. N-Nitrosodiethylamine is mainly present in tobacco smoke, water, cheddar cheese, cured, fried meals and many alcoholic beverages. N-Nitrosodiethylamine is responsible for the changes in the nuclear enzymes associated with DNA repair/replication. N-Nitrosodiethylamine results in various tumors in all animal species. The main target organs are the nasal cavity, trachea, lung, esophagus and liver.
Cadaverine
An alkane-alpha,omega-diamine comprising a straight-chain pentane core with amino substitutents at positions 1 and 5. A colourless syrupy liquid diamine with a distinctive unpleasant odour, it is a homologue of putresceine and is formed by the bacterial decarboxylation of lysine that occurs during protein hydrolysis during putrefaction of animal tissue. It is also found in plants such as soyabean. C78272 - Agent Affecting Nervous System > C66880 - Anticholinergic Agent
ISOVALERIC ACID
A C5, branched-chain saturated fatty acid. Isovaleric acid is a natural fatty acid and known to effect on neonatal death and possible Jamaican vomiting sickness in human. Isovaleric acid is a natural fatty acid and known to effect on neonatal death and possible Jamaican vomiting sickness in human.
Pivalic acid
A branched, short-chain fatty acid composed of propanoic acid having two methyl substituents at the 2-position.
METHYL ISOBUTYRATE
The fatty acid methyl ester of isobutyric acid.
(S)-2-methylbutyric acid
The (S)-enantiomer of 2-methylbutanoic acid.
Propyl acetate
An acetate ester obtained by the formal condensation of acetic acid with propanol.
4-Methyl-1-pentanol
4-Methyl-1-pentanol (Isohexanol) is a volatile aroma compound of red wine from cv. Kalecik Karasι[1]. 4-Methyl-1-pentanol (Isohexanol) is a volatile aroma compound of red wine from cv. Kalecik Karasι[1].
gamma-Aminobutyrate
An gamma-amino acid anion resulting from the deprotonation of the carboxy group of gamma-aminobutyric acid.
LS-2386
Isovaleric acid is a natural fatty acid and known to effect on neonatal death and possible Jamaican vomiting sickness in human. Isovaleric acid is a natural fatty acid and known to effect on neonatal death and possible Jamaican vomiting sickness in human.
Isohexanol
4-Methyl-1-pentanol (Isohexanol) is a volatile aroma compound of red wine from cv. Kalecik Karasι[1]. 4-Methyl-1-pentanol (Isohexanol) is a volatile aroma compound of red wine from cv. Kalecik Karasι[1].
D-3-Methyl pentanol
(±)-3-methyl-1-pentanol, also known as 3-ethylbutanol or 3-methyl-(.+/-.)-1-pentanol, is a member of the class of compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl). Thus, (±)-3-methyl-1-pentanol is considered to be a fatty alcohol lipid molecule (±)-3-methyl-1-pentanol is soluble (in water) and an extremely weak acidic compound (based on its pKa). (±)-3-methyl-1-pentanol can be found primarily in feces. Within the cell, (±)-3-methyl-1-pentanol is primarily located in the cytoplasm. It can also be found in the extracellular space (±)-3-methyl-1-pentanol exists in all eukaryotes, ranging from yeast to humans.
Homoserinium lactone
The conjugate acid of homoserine lactone; major species at pH 7.3.
L-homoserine lactone(1+)
An ammonium ion resulting from the protonation of the amino group of L-homoserine lactone. The major species at pH 7.3.
5-Ammoniopentanal
An ammonium ion derivative that is the conjugate acid of 5-aminopentanal, obtained by protonation of the amino group; major species at pH 7.3.
3-Aminobutyrate
A branched-chain amino-acid anion that is the conjugate base of 3-aminobutyric acid, obtained by deprotonation of the carboxy group.
3-Aminoisobutyrate
A beta-amino acid anion that is the conjugate base of 3-aminoisobutyric acid, arising from deprotonation of the carboxy group.
alpha-Aminobutyrate
An alpha-amino-acid anion that is the conjugate base of alpha-aminobutyric acid.
2-Methylbutyric acid
A methylbutyric acid comprising a butyric acid core carrying a 2-methyl substituent. Produced from amino acid leucine during nutrient starvation in bacteria.
betaine aldehyde
A quaternary ammonium ion that is nitrogen substituted by three methyl groups and a 2-oxoethyl group. It is an intermediate in the metabolism of amino acids like glycine, serine and threonine. COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
N-Methylputrescine
An N-monosubstituted putrescine where the N-substituent is methyl.
3-METHYL-2-PENTANOL
A secondary alcohol that is 3-methylpentane substituted at position 2 by a hydroxy group.
2-isopropylaminoethylamine
A primary aliphatic amine that is ethane-1,2-diamine substituted by an isopropyl group at the N atom.
3-Methylpentanol
A primary alcohol that is pentanol substituted by a methyl group at position 3.
Hexan-1-ol
A primary alcohol that is hexane substituted by a hydroxy group at position 1.
5-hydroxypentan-2-one
A methyl ketone that is pentan-2-one carrying a hydroxy group at position 5.
2-Ethyl-1,3-dioxolane
{"Ingredient_id": "HBIN005602","Ingredient_name": "2-Ethyl-1,3-dioxolane","Alias": "NA","Ingredient_formula": "C5H10O2","Ingredient_Smile": "CCC1OCCO1","Ingredient_weight": "102.13 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "40279","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "17381","DrugBank_id": "NA"}
2-hexanol
{"Ingredient_id": "HBIN005675","Ingredient_name": "2-hexanol","Alias": "52019-78-0; (S)-(+)-2-Hexanol, 98\%; 019H780; TC-172678; AKOS006341289; AC1LCVNI; OR304042; CJ-30482; MFCD00065955; (2S)-2-hexanol; DB-016765; A828887; (s)-2-hexanol; QNVRIHYSUZMSGM-LURJTMIESA-N; SCHEMBL566846; PubChem6732; s-(+)-2-hexanol; (S)-(-)-2-Hexanol; (2S)-hexan-2-ol; (S)-(+)-2-Hexanol; 2-Hexanol #; FT-0605317; 2-Hexanol, (2S)-; AJ-32043; BDBM36162; (s)(+)-2-hexanol; FCH932553; MolPort-003-935-837; UNII-9CDT0V6T4P component QNVRIHYSUZMSGM-LURJTMIESA-N; s-2-hexanol; CTK1H4208; DB-016694; ZINC1850485; (S)-hexan-2-ol; (S)-(+)-2-Hexanol, ChiPros(R), produced by BASF, 98\%; ZX-RL004863","Ingredient_formula": "C6H14O","Ingredient_Smile": "CCCCC(C)O","Ingredient_weight": "102.17 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "SMIT15751","TCMID_id": "9514","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "638097","DrugBank_id": "NA"}
2- sixteen alkoxyethanols
{"Ingredient_id": "HBIN006814","Ingredient_name": "2- sixteen alkoxyethanols","Alias": "NA","Ingredient_formula": "C5H10O2","Ingredient_Smile": "C=CCOCCO","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "33649","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
