Exact Mass: 100.0888102
Exact Mass Matches: 100.0888102
Found 398 metabolites which its exact mass value is equals to given mass value 100.0888102,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
3-Hexen-1-ol
(Z)-hex-3-en-1-ol is a hex-3-en-1-ol in which the double bond adopts a Z-configuration. Also known as leaf alcohol, it is emitted by green plants upon mechanical damage. Used as a flavourant in tea. It has a role as an insect attractant, a plant metabolite and a fragrance. cis-3-Hexen-1-ol is a natural product found in Lonicera japonica, Santolina corsica, and other organisms with data available. cis-3-hexen-1-ol is a metabolite found in or produced by Saccharomyces cerevisiae. 3-Hexen-1-ol, also known as 1-hydroxy-3-hexene, is a colourless oily liquid with an intense grassy-green odour of freshly cut green grass and leaves. It is produced in small amounts by most plants and it acts as an attractant to many predatory insects. 3-Hexen-1-ol is a very important aroma compound that is used in fruit and vegetable flavours and in perfumes. The yearly production is about 30 tonnes. 3-Hexen-1-ol is found in black elderberry. It is used as tea flavourant. Preferred to (E)-isomer in perfumes and flavours to add natural `green notes. Occurs in geranium, tea, citrus and other oils, and many fruits, e.g. banana, concord grape, quince. (Z)-3-Hexen-1-ol is found in many foods, some of which are allspice, dill, citrus, and garden tomato (variety). A hex-3-en-1-ol in which the double bond adopts a Z-configuration. Also known as leaf alcohol, it is emitted by green plants upon mechanical damage. Used as a flavourant in tea. cis-3-Hexen-1-ol ((Z)-3-Hexen-1-ol) is a green grassy smelling compound found in many fresh fruits and vegetables. cis-3-Hexen-1-ol is widely used as an added flavor in processed food to provide a fresh green quality. cis-3-Hexen-1-ol is an attractant to various insects[1][2]. cis-3-Hexen-1-ol ((Z)-3-Hexen-1-ol) is a green grassy smelling compound found in many fresh fruits and vegetables. cis-3-Hexen-1-ol is widely used as an added flavor in processed food to provide a fresh green quality. cis-3-Hexen-1-ol is an attractant to various insects[1][2].
Tiglic acid
Tiglic acid is a monocarboxylic unsaturated organic acid. It is found in croton oil and in several other natural products. It has also been isolated from the defensive secretion of certain beetles. Tiglic acid, also known as tiglate or tiglinsaeure, 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. Tiglic acid has a double bond between the second and third carbons of the chain. Tiglic acid and angelic acid form a pair of cis-trans isomers. Tiglic acid is a volatile and crystallizable substance with a sweet, warm, spicy odour. It is used in making perfumes and flavoring agents. The salts and esters of tiglic acid are called tiglates. Tiglic acid is a 2-methylbut-2-enoic acid having its double bond in trans-configuration. It has a role as a plant metabolite. It is functionally related to a crotonic acid. Tiglic acid is a natural product found in Aloe africana, Azadirachta indica, and other organisms with data available. See also: Arctium lappa Root (part of); Petasites hybridus root (part of). A branched-chain fatty acid consisting of 2-butenoic acid having a methyl group at position 2. Flavouring ingredient KEIO_ID T016 Tiglic acid is a monocarboxylic unsaturated organic acid found in croton oil and in several other natural products. Tiglic aci has a role as a plant metabolite[1]. Tiglic acid is a monocarboxylic unsaturated organic acid found in croton oil and in several other natural products. Tiglic aci has a role as a plant metabolite[1].
N-Nitroso-pyrrolidine
N-Nitroso-pyrrolidine belongs to the class of organic compounds known as pyrrolidines. Pyrrolidines are compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. N-Nitroso-pyrrolidine has 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. This could make N-nitroso-pyrrolidine a potential biomarker for the consumption of these foods. CONFIDENCE standard compound; EAWAG_UCHEM_ID 3450 Found in fried bacon
Gyromitrin
Gyromitrin is found in mushrooms. Toxin from the fungus Gyromitra esculenta. Freq. cause of mushroom poisoning Gyromitrin is a toxin and possible carcinogen present in most members of the fungal genus Gyromitra, most notably the false morel G. esculenta. Toxin from the fungus Gyromitra esculenta. Freq. cause of mushroom poisoning
Methyl isobutyl ketone
Methyl isobutyl ketone (MIBK) is an organic solvent. MIBK is among the top ten most popular organic solvents used in industry. MIBK is occasionally found as a volatile component of urine. MIBK in urine is considered as a biological marker of occupational exposure to this solvent. Olfactory perception is significant but adaptation may occur. The typical toxicity effects of MIBK in humans exposed at 50 to 100 ppm are mucous membrane irritation and weak effects on the central nervous system (CNS) such as headache. Visual dysfunction has been reported in workers exposed to a mixture of organic solvents containing MIBK. Memory impairment was detected in clinical observation on a 44-year-old man who had been exposed to MIBK at 100 ppm for more than 10 years. Regarding to the route of absorption, skin penetration of MIBK is substantial. (PMID: 12592578, 17485256, 16464817, 5556886). Present in orange, lemon, concord grape, vinegar, cheeses, cooked beef, roasted peanut and other foodstuffs. Flavouring ingredient
CYCLOHEXANOL
Cyclohexanol, also known as hexahydrophenol or hexalin, is a member of the class of compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring. Cyclohexanol is soluble (in water) and an extremely weak acidic compound (based on its pKa). Cyclohexanol is a camphor, menthol, and phenol tasting compound found in garden tomato (variety), okra, and sweet basil, which makes cyclohexanol a potential biomarker for the consumption of these food products. Cyclohexanol is a non-carcinogenic (not listed by IARC) potentially toxic compound. Cyclohexanol is the organic compound with the formula (CH2)5CHOH. The molecule is related to cyclohexane ring by replacement of one hydrogen atom by a hydroxyl group. This compound exists as a deliquescent colorless solid with a camphor-like odor, which, when very pure, melts near room temperature. Billions of kilograms are produced annually, mainly as a precursor to nylon .
Hexanal
Hexanal is an alkyl aldehyde found in human biofluids. Human milk samples collected from women contains hexanal. Among mediators of oxidative stress, highly reactive secondary aldehydic lipid peroxidation products can initiate the processes of spontaneous mutagenesis and carcinogenesis and can also act as a growth-regulating factors and signaling molecules. In specimens obtained from adult patients with brain astrocytomas, lower levels of n-hexanal are associated with poorer patient prognosis. Hexanal has also been identified as a uremic toxin according to the European Uremic Toxin Working Group (PMID:22626821). Hexanal is a volatile compound that has been associated with the development of undesirable flavours. The content of hexanal, which is a major breakdown product of linoleic acid (LA, n - 6 PUFA) oxidation, has been used to follow the course of lipid oxidation and off-flavour development in foods, and have been proposed as one potential marker of milk quality. A "cardboard-like" off-flavour is frequently associated with dehydrated milk products. This effect is highly correlated with the headspace concentration of hexanal. (Food Chemistry. Volume 107, Issue 1, 1 March 2008, Pages 558-569, PMID:17934948, 17487452). Constituent of many foodstuffs. A production of aerobic enzymatic transformations of plant constits. It is used in fruit flavours and in perfumery D000890 - Anti-Infective Agents > D000935 - Antifungal Agents D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals
Glutaral
Glutaral is used as an antimicrobial agent in sugar mills and as a fixing agent in the immobilisation of glucose isomerase enzyme preparations for use in the manufacture of high fructose corn syrup. It is a polymerized isomer of glutaraldehyde known as polycycloglutaracetal used as a fertilizer for aquatic plants. It is claimed that it provides a bioavailable source of carbon for higher plants that is not available to algae. Though not marketed as such due to federal regulations, the biocidal effect of glutaraldehyde kills most algae at concentrations of 0.5 - 5.0 ppm. These levels are not harmful to most aquatic fauna and flora. Adverse reactions have been observed by some aquarists at these concentrations in some aquatic mosses, liverworts, and vascular plants. Glutaraldehyde is a colorless liquid with a pungent odor used to disinfect medical and dental equipment. It is also used for industrial water treatment and as a chemical preservative. Glutaraldehyde is an oily liquid at room temperature (density 1.06 g/mL), and miscible with water, alcohol, and benzene. It is used as a tissue fixative in electron microscopy. It is also employed as an embalming fluid, is a component of leather tanning solutions, and occurs as an intermediate in the production of certain industrial chemicals. Glutaraldehyde is frequently used in biochemistry applications as an amine-reactive homobifunctional crosslinker. The oligomeric state of proteins can be examined through this application. However, it is toxic, causing severe eye, nose, throat and lung irritation, along with headaches, drowsiness and dizziness. It is a main source of occupational asthma among health care providers D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D003432 - Cross-Linking Reagents D000890 - Anti-Infective Agents D004202 - Disinfectants D005404 - Fixatives Same as: D01120
2,4-Pentanedione
2,4-Pentanedione is found in papaya. 2,4-Pentanedione is isolated from ethereal oil of Pinus sylvestris (Scotch pine Isolated from ethereal oil of Pinus sylvestris (Scotch pine). 2,4-Pentanedione is found in papaya.
Ethyl acrylate
Ethyl acrylate is an organic compound with the formula CH2CHCO2CH2CH3. It is the ethyl ester of acrylic acid. It is a colourless liquid with a characteristic acrid odor. Ethyl acrylate is found in pineapple. Ethyl acrylate is a flavouring ingredient Although there are some reports claiming that ethyl acrylate is a carcinogen, major respected bodies regard the evidence of human carcinogenicity as weak and/or inconsistent. The International Agency for Research on Cancer stated, "Overall evaluation, Ethyl acrylate is possibly carcinogenic to humans (Group 2B)." The United States Environmental Protection Agency (EPA) states, "Human studies on occupational exposure to ethyl acrylate have suggested a relationship between exposure to the chemical(s) and colorectal cancer, but the evidence is conflicting and inconclusive. In a study by the National Toxicology Program (NTP), increased incidences of squamous cell papillomas and carcinomas of the forestomach were observed in rats and mice exposed via gavage (experimentally placing the chemical in the stomach). However, the NTP recently determined that these data were not relevant to human carcinogenicity and removed ethyl acrylate from its list of carcinogens." (Occupational exposure generally involves exposure that occurs regularly, over an extended period of time). Ethyl acrylate is an organic compound primarily used in the preparation of various polymers. It is a clear liquid with an acrid penetrating odor. The human nose is capable of detecting this odor at a thousand times lower concentration then is considered harmful if continuously exposed for some period of time. D009676 - Noxae > D002273 - Carcinogens D009676 - Noxae > D009153 - Mutagens Flavouring ingredient
Methyl methacrylate
Methyl methacrylate is an enoate ester compound having methacrylic acid as the carboxylic acid component and methanol as the alcohol component. (ChEBI An enoate ester compound having methacrylic acid as the carboxylic acid component and methanol as the alcohol component. (ChEBI)
Angelic acid
Angelic acid is found in fats and oils. Angelic acid is a constituent of Angelica archangelica (angelica) Angelic acid has a double bond between the second and third carbons of the chain. Together with tiglic acid form a pair of cis-trans isomers. Angelic acid is a volatile body, of biting acid taste and pungent sour odour. It crystallizes in colorless monoclinic prisms. Angelic acid was formerly used therapeutically as a sedative. Angelic acid is a monocarboxylic unsaturated organic acid. It is found in garden angelica (Angelica archangelica), Umbelliferae, and many other plants. It was also isolated from the defensive secretion of certain carabid beetles Angelic acid is the (Z)-isomer of 2-methylbut-2-enoic acid. It is found in plant species of the family Apiaceae. It has a role as a plant metabolite. It is functionally related to an isocrotonic acid. Angelic acid is a natural product found in Tussilago farfara, Angelica sinensis, and other organisms with data available. See also: Petasites hybridus root (part of). Flavouring ingredient Angelic Acid is a substance found in Angelica sinensis, and it exists in an ester form. Angelic acid aids in wound healing and exhibits psychotropic properties[1]. Angelic Acid is a substance found in Angelica sinensis, and it exists in an ester form. Angelic acid aids in wound healing and exhibits psychotropic properties[1].
2-Methyltetrahydrofuran-3-one
2-Methyltetrahydrofuran-3-one, also known as coffee furanone, is a member of the class of compounds known as furanones. Furanones are compounds containing a furan ring bearing a ketone group. 2-Methyltetrahydrofuran-3-one is soluble (in water) and an extremely weak acidic compound (based on its pKa). 2-Methyltetrahydrofuran-3-one is a flavouring agent and is a volatile constituent of coffee and coffee products. 2-Methyltetrahydrofuran-3-one is present in many foods. Dihydro-2-methyl-3(2H)-furanone is a member of oxolanes. 2-Methyltetrahydrofuran-3-one is a natural product found in Aloe africana, Mangifera indica, and Nicotiana tabacum with data available. It is used as a food additive . 2-Methyltetrahydrofuran-3-one is one of the volatile constituents of roasted coffee[1]. 2-Methyltetrahydrofuran-3-one is one of the volatile constituents of roasted coffee[1].
2,3-Pentanedione
2,3-Pentanedione, also known as acetyl propionyl or pentan-2,3-dione, belongs to the class of organic compounds known as alpha-diketones. These are organic compounds containing two ketone groups on two adjacent carbon atoms. 2,3-Pentanedione is a sweet, butter, and caramel tasting compound. 2,3-Pentanedione has been detected, but not quantified, in several different foods, such as coffee and coffee products, tamarinds, cauliflowers, green beans, and cereals and cereal products. Pentane-2,3-dione is an alpha-diketone that is pentane substituted at the 2- and 3-positions by oxo groups. It has a role as a flavouring agent. It is an alpha-diketone and a methyl ketone. It derives from a hydride of a pentane. 2,3-Pentanedione is a natural product found in Mangifera indica, Carica papaya, and other organisms with data available. 2,3-pentanedione is a metabolite found in or produced by Saccharomyces cerevisiae. 2,3-Pentanedione is a flavouring ingredient. It is found in many foods, some of which are coffee and coffee products, milk and milk products, tea, and fruits. 2,3-Pentanedione is a common constituent of synthetic flavorings and is used to impart a butter, strawberry, caramel, fruit, rum, or cheese flavor in beverages, ice cream, candy, baked goods, gelatins, and puddings. 2,3-Pentanedione also occurs naturally as a fermentation product in beer, wine, and yogurt and is releasedduring roasting of coffee beans[1]. 2,3-Pentanedione is a common constituent of synthetic flavorings and is used to impart a butter, strawberry, caramel, fruit, rum, or cheese flavor in beverages, ice cream, candy, baked goods, gelatins, and puddings. 2,3-Pentanedione also occurs naturally as a fermentation product in beer, wine, and yogurt and is releasedduring roasting of coffee beans[1].
Ethyl isopropyl ketone
Ethyl isopropyl ketone, also known as 2-methyl-3-pentanal or 2-methylpentan-3-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. Ethyl isopropyl ketone (or ethyl isopropyl ketone) is a volatile organic compound. Ethyl isopropyl ketone is a mint tasting compound. ethyl isopropyl ketone has been detected, but not quantified in corns. This could make ethyl isopropyl ketone a potential biomarker for the consumption of these foods. Volatile organic compounds from feces have the potential to help in the diagnosis of gastrointestinal disease. Ethyl isopropyl ketone is a component of the feces in the normal population and is also occasionally found as a volatile component of normal human biofluids. Ethyl isopropyl ketone is an aliphatic ketone used as a reagent in organic chemistry and as a solvent. Isopropyl ethyl ketone (or ethyl isopropyl ketone) is a volatile organic compound. Isopropyl ethyl ketone is an aliphatic ketone used as a reagent in organic chemistry and as a solvent. Isopropyl ethyl ketone is occasionally found as a volatile component of normal human biofluids. It is a component of the feces in the normal population. Volatile organic compounds from feces have the potential to help in the diagnosis of gastrointestinal disease. (PMID: 5556886, 17314143). 2-Methylpentan-3-one is found in corn.
4-Methylpentanal
4-Methylpentanal is an intermediate in the metabolism of C21-Steroid hormone. It is a substrate for Cytochrome P450 11A1 (mitochondrial). [HMDB] 4-Methylpentanal is an intermediate in the metabolism of C21-Steroid hormone. It is a substrate for Cytochrome P450 11A1 (mitochondrial).
Dihydro-5-methyl-2(3H)-furanone
Dihydro-5-methyl-2(3H)-furanone, also known as 4-hydroxypentanoic acid lactone or 4-methyl-gamma-butyrolactone, 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, dihydro-5-methyl-2(3H)-furanone is considered to be a fatty ester lipid molecule. Dihydro-5-methyl-2(3H)-furanone is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Constituent of crude pyroligneous acid. It is used in smoke flavours.
2-Pentenoic acid
2-Pentenoic acid 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 .
3-Methylbutyrolactone
3-methylbutyrolactone is lactone of 4-hydroxyisovaleric acid and it has been found in the urine of patients with isovaleric acidemia, an autosomal recessive genetic disorder of the enzyme isovaleryl-CoA dehydrogenase (PMID 6452974; PMID 6616835). Isovaleric acidemia is closely related to the genetic metabolic disorder Maple syrup urine disease. Volatile flavour component of dried beans, e.g. soy beans. xi-Dihydro-4-methyl-2(3H)-furanone is found in pulses.
2-Hexen-1-ol
2-Hexen-1-ol (CAS: 2305-21-7), also known as 2-hexenyl alcohol, belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. The E-isomer has been isolated from tea and is a constituent of many fruits (e.g. apples, grapes). It is also present in asparagus (cooked or raw), cooked potato, cooked beef, beer, cognac, white wine, soybean and olives. The Z-isomer is found in cereals and cereal products, currants, and hops. The Z-isomer is also a food flavouring for baked goods and candies, producing a fresher note than the E-isomer. Isolated from tea. Constituent of many fruits, e.g., apples, grapesand is also present in asparagus (cooked or raw), cooked potato, cooked beef, beer, cognac, white wine, soybean and olives. Flavouring agent. (E)-2-Hexen-1-ol is found in many foods, some of which are blackcurrant, pomes, alcoholic beverages, and sweet orange.
N-Heptane
N-Heptane, also known as heptan or CH3-[CH2]5-CH3, belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms. Thus, N-heptane is considered to be a hydrocarbon lipid molecule. N-Heptane is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. N-Heptane is a sweet, alkane, and ethereal tasting compound. N-heptane has been detected, but not quantified, in cardamoms and gingers. This could make N-heptane a potential biomarker for the consumption of these foods. This is done by shaking the stained paper in a heptane solution for about half a minute. N-Heptane is a potentially toxic compound. It was originally chosen as the zero point of the scale because of the availability of very high purity n-heptane, unmixed with other isomers of heptane or other alkanes, distilled from the resin of Jeffrey pine and from the fruit of Pittosporum resiniferum. As a liquid, it is ideal for transport and storage. The 2,2-dimethylpentane isomer can be prepared by reacting tert-butyl chloride with n-propyl magnesium bromide. The linear n-heptane can be obtained from Jeffrey pine oil. In water, both bromine and iodine appear brown. n-Heptane is the straight-chain alkane with the chemical formula H3C(CH2)5CH3 or C7H16. Heptane is an alkane hydrocarbon with the chemical formula CH3(CH2)8CH3. Heptane has 9 isomers, or 11 if enantiomers are counted. N-Heptane is found in cardamom and ginger.
Dihydro-3-methyl-2(3H)-furanone
Dihydro-3-methyl-2(3H)-furanone is found in fruits. Dihydro-3-methyl-2(3H)-furanone is present in Mangifera indica (mango Present in Mangifera indica (mango). 2-Methyl-gamma-butyrolactone is found in fruits.
3-Hexanone
3-Hexanone, also known as 3-oxohexane or hexan-3-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. 3-Hexanone is a very hydrophobic molecule, practically insoluble in water and relatively neutral. 3-Hexanone is an ether and grape tasting compound. Outside of the human body, 3-Hexanone has been detected, but not quantified in, several different foods, such as pepper (capsicum), oregon yampahs, cinnamons, cloudberries, and cardamoms. 3-Hexanone, with regard to humans, has been found to be associated with several diseases such as nonalcoholic fatty liver disease, pervasive developmental disorder not otherwise specified, autism, and perillyl alcohol administration for cancer treatment. 3-hexanone has also been linked to the inborn metabolic disorder celiac disease.
2-Methylpentanal
(±)-2-Methylpentanal is a flavouring ingredien It is used as a food additive .
Senecioic acid
Senecioic acid, also known as 3-methylcrotonate, 3-methylcrotonic acid or 3,3-dimethylacrylic acid, 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 (however senecioic acid is unsaturated) and contain only one or more methyl group. However, branches other than methyl may be present. Senecioic acid is a methyl-branched fatty acid that has a but-2-enoic acid skeleton bearing a methyl substituent at position 3. Senecioic acid is an unsaturated fatty acid found in the pheromones of mealybug species, the Madeira cockroach and the Southern long-nosed bat. It also appears in the urine of patients with 3-Methylcrotonic aciduria caused by 3-hydroxy-3-methylglutaryl-CoA lyase deficiency (PMID: 6157502) and those with 3-Hydroxy-3-methylglutaric aciduria (PMID: 947633). The appearance of 3-methylcrotonic acid in urine indicates a blockage in the sixth step of leucine catabolism, which is the cleavage of 3-hydroxy-3-methylglutaryl-CoA to acetoacetic acid and acetyl-CoA. Flavouring ingredient 3-Methylbut-2-enoic acid is an endogenous metabolite. 3-Methylbut-2-enoic acid is an endogenous metabolite.
1-Hexen-3-ol
1-Hexen-3-ol, also known as fema 3608, 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). 1-Hexen-3-ol is an ethereal, green, and rum tasting compound. 1-Hexen-3-ol has been detected, but not quantified, in a few different foods, such as corns, lemons, and tea. Flavouring ingredient. 1-Hexen-3-ol is found in tea, lemon, and corn.
2-Oxohexane
2-Oxohexane, also known as hexan-2-one or MNBK, 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-oxohexane is considered to be an oxygenated hydrocarbon lipid molecule. 2-Oxohexane is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. 2-Oxohexane is an gasoline tasting compound. 2-Oxohexane is found, on average, in the highest concentration within a few different foods, such as hyssops, milk (cow), and corns. 2-Oxohexane has also been detected, but not quantified, in several different foods, such as green bell peppers, orange bell peppers, red bell peppers, nuts, and peppers. This could make 2-oxohexane a potential biomarker for the consumption of these foods. 2-Oxohexane is a potentially toxic compound. 2-Oxohexane, with regard to humans, has been found to be associated with several diseases such as ulcerative colitis, crohns disease, and nonalcoholic fatty liver disease; 2-oxohexane has also been linked to the inborn metabolic disorder celiac disease. 2-Oxohexane is absorbed via ingestion, inhalation, and dermal routes, then distributed widely throughout the body, with the highest levels in the liver and blood. The main neurological disorders associated with chronic volatile substance are peripheral neuropathy, cerebellar disease, chronic encephalopathy and dementia. This may include pathologies such as peripheral neuropathy and developmental defects. Apart from peripheral neuropathy, the clinical features are non-specific, evidence for solvent-related toxicity is in most cases circumstantial and there is no clear dose/response relationship. 2-Oxohexane is occasionally found as a volatile component of normal human biofluids. In addition, 2,5-hexanedione can covalently cross-link neurofilaments, causing large axonal swellings. 2-Oxohexane and 2,5-hexanedione may also inhibit sulfhydryl-dependent enzymes such as fructose-6-phosphate kinase and glyceraldehyde-3-phosphate dehydrogenase, as well as certain creatine kinases and adenylate kinases, impairing energy metabolism and subsequently resulting in axon deterioration. Present in hop oil (Humulus lupulus), potato (Solanum tuberosum) and groundnuts (Arachis hypogaea)
2-Ethylbutanal
2-Ethylbutanal, also known as (C2H5)2chcho or 3-formylpentane, belongs to the class of organic compounds known as organic oxides. These are organic compounds containing an oxide group. 2-Ethylbutanal is a sweet, cocoa, and ethereal tasting compound. 2-ethylbutanal has been detected, but not quantified, in several different foods, such as cereals and cereal products, fruits, mollusks, and potato. Occurs in canned foods, bread crusts, melon, french fries, maize and scallops. Flavouring ingredient. 2-Ethylbutanal is found in many foods, some of which are mollusks, cereals and cereal products, potato, and fruits.
(E)-4-Hexen-1-ol
(Z)-4-Hexen-1-ol is found in fruits. (Z)-4-Hexen-1-ol is a constituent of bananas. Constituent of bananas. (Z)-4-Hexen-1-ol is found in fruits.
2-Ethylacrylic acid
2-ethylacrylic acid is an alpha, beta-unsaturated monocarboxylic acid that is acrylic acid in which the hydrogen at position 2 is substituted by an ethyl group. It has a role as a mammalian metabolite. It derives from an acrylic acid. It is a conjugate acid of a 2-ethylacrylate. 2-Ethylacrylic acid is an intermediate metabolite in the conversion of R-2-methylbutyrate into 2-ethylhydracrylic acid, which is variably increased in defects of isoleucine oxidation at distal steps in the catabolic pathway (3-oxoacyl-CoA thiolase deficiency and methylmalonyl-CoA mutase deficiency) (PMID 1016232). 2-Ethylacrylic acid is an intermediate metabolite in the conversion of R-2-methylbutyrate into 2-ethylhydracrylic acid, which is variably increased in defects of isoleucine oxidation at distal steps in the catabolic pathway (3-oxoacyl-CoA thiolase deficiency and methylmalonyl-CoA mutase deficiency) (PMID 1016232) [HMDB]
4-Pentenoic acid
4-Pentenoic acid is a flavouring ingredien Flavouring ingredient
Isopropenyl acetate
Isopropenyl acetate is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")
3-Methyl-1-penten-3-ol
3-Methyl-1-penten-3-ol belongs to the class of organic compounds known as tertiary alcohols. These are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).
Cyclohexylammonium
Cyclohexylammonium is classified as a member of the Cyclohexylamines. Cyclohexylamines are organic compounds containing a cyclohexylamine moiety, which consist of a cyclohexane ring attached to an amine group. Cyclohexylammonium is considered to be practically insoluble (in water) and basic
(2R,3S)-2-methyl-3-propyloxirane
(2R,3S)-2-methyl-3-propyloxirane is classified as a member of the Epoxides. Epoxides are compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms). (2R,3S)-2-methyl-3-propyloxirane is considered to be slightly soluble (in water) and basic
3-Methylbut-3-enoic acid
3-methyl-3-butenoic acid is an isomer of senecioic acid (3-methylcrotonic acid) and has been found in the urine of patients with 3-hydroxy-3-methylglutaryl-CoA lyase deficiency (an uncommon inherited disorder characterized by an inability to properly metabolize leucine) (PMID: 6157502).
Hex-trans-3-en-1-ol
Trans-3-hexen-1-ol, also known as 3-hexen-1-ol, (E)-isomer or cis-3-hexenol, is a member of the class of compounds known as fatty alcohols. Fatty alcohols are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, trans-3-hexen-1-ol is considered to be a fatty alcohol lipid molecule. Trans-3-hexen-1-ol is soluble (in water) and an extremely weak acidic compound (based on its pKa). Trans-3-hexen-1-ol can be found in corn, spearmint, watermelon, and wild celery, which makes trans-3-hexen-1-ol a potential biomarker for the consumption of these food products. Trans-3-hexen-1-ol may be a unique S.cerevisiae (yeast) metabolite.
Hex-3-en-1-al
Cis-Hex-3-en-1-ol or (Z)-3-Hexen-1-ol, also known as (3Z)-hex-3-en-1-ol or leaf alcohol, belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, (Z)-3-hexen-1-ol is considered to be a fatty alcohol lipid molecule. (Z)-3-Hexen-1-ol is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. It is a colorless oily Liquid with an intense grassy-green odor of freshly cut green grass and leaves. Cis-Hex-3-en-1-ol is produced in small amounts by most plants and it acts as an attractant to many predatory insects. Cis-3-Hexen-1-ol is a very important aroma compound that is used in fruit and vegetable flavors and in perfumes. Hex-3-en-1-al, also known as 3-hexen-1-ol or cis-3-hexenol, is a member of the class of compounds known as fatty alcohols. Fatty alcohols are aliphatic alcohols consisting of a chain of a least six carbon atoms. Hex-3-en-1-al is soluble (in water) and an extremely weak acidic compound (based on its pKa). Hex-3-en-1-al can be found in burdock, which makes hex-3-en-1-al a potential biomarker for the consumption of this food product.
2-Butenoic acid methyl ester
2-butenoic acid methyl ester is a member of the class of compounds known as fatty acid esters. Fatty acid esters are carboxylic ester derivatives of a fatty acid. 2-butenoic acid methyl ester is soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 2-butenoic acid methyl ester can be found in papaya, which makes 2-butenoic acid methyl ester a potential biomarker for the consumption of this food product.
Hept-4-en-2-ol
Hept-4-en-2-ol is soluble (in water) and an extremely weak acidic compound (based on its pKa). Hept-4-en-2-ol can be found in corn, which makes hept-4-en-2-ol a potential biomarker for the consumption of this food product.
3-methyl-4-cis-hydroxy-2-butenal
3-methyl-4-cis-hydroxy-2-butenal, also known as (Z)-4-hydroxy-3-methyl-2-butenal, is a member of the class of compounds known as enals. Enals are an alpha,beta-unsaturated aldehyde of general formula RC=C-CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position. 3-methyl-4-cis-hydroxy-2-butenal is soluble (in water) and an extremely weak acidic compound (based on its pKa). 3-methyl-4-cis-hydroxy-2-butenal can be found in a number of food items such as fennel, sorrel, savoy cabbage, and hickory nut, which makes 3-methyl-4-cis-hydroxy-2-butenal a potential biomarker for the consumption of these food products.
3-methyl-4-trans-hydroxy-2-butenal
3-methyl-4-trans-hydroxy-2-butenal is a member of the class of compounds known as enals. Enals are an alpha,beta-unsaturated aldehyde of general formula RC=C-CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position. 3-methyl-4-trans-hydroxy-2-butenal is soluble (in water) and an extremely weak acidic compound (based on its pKa). 3-methyl-4-trans-hydroxy-2-butenal can be found in a number of food items such as tamarind, persian lime, european chestnut, and sweet bay, which makes 3-methyl-4-trans-hydroxy-2-butenal a potential biomarker for the consumption of these food products.
Tiglic acid
A 2-methylbut-2-enoic acid having its double bond in trans-configuration. Tiglic acid is a monocarboxylic unsaturated organic acid found in croton oil and in several other natural products. Tiglic aci has a role as a plant metabolite[1]. Tiglic acid is a monocarboxylic unsaturated organic acid found in croton oil and in several other natural products. Tiglic aci has a role as a plant metabolite[1].
3-ETHYLPENTANE
An alkane that is pentane substituted by an ethyl group at position 3.
levulinaldehyde
A ketoaldehyde that is pentanal substituted by an oxo group at position 4.
2,3-DIMETHYLPENTANE
An alkane that is pentane substituted by a methyl group at positions 2 and 3.
Senecioic acid
3-Methylbut-2-enoic acid is an endogenous metabolite. 3-Methylbut-2-enoic acid is an endogenous metabolite.
3-HEXANONE
A dialkyl ketone that is hexane in which the two methylene protons at position 3 have been replaced by an oxo group. 3-hexanone, also known as ethyl propyl ketone or (E)-2-hexene-4-one, is a member of the class of compounds known as ketones. Ketones 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, 3-hexanone is considered to be an oxygenated hydrocarbon lipid molecule. 3-hexanone is soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 3-hexanone is a sweet, ether, and fruity tasting compound and can be found in a number of food items such as cereals and cereal products, common verbena, green zucchini, and oriental wheat, which makes 3-hexanone a potential biomarker for the consumption of these food products. 3-hexanone can be found primarily in feces and urine. 3-Hexanone (ethyl propyl ketone) is an organic compound with the formula C6H12O. It is a ketone used as a solvent and as a chemical intermediate .
2-Ethylacrylic acid
An alpha,beta-unsaturated monocarboxylic acid that is acrylic acid in which the hydrogen at position 2 is substituted by an ethyl group.
Caproaldehyde
A saturated fatty aldehyde that is hexane in which one of the terminal methyl group has been mono-oxygenated to form the corresponding aldehyde. D000890 - Anti-Infective Agents > D000935 - Antifungal Agents D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals
Angelic acid
The (Z)-isomer of 2-methylbut-2-enoic acid. It is found in plant species of the family Apiaceae. Angelic Acid is a substance found in Angelica sinensis, and it exists in an ester form. Angelic acid aids in wound healing and exhibits psychotropic properties[1]. Angelic Acid is a substance found in Angelica sinensis, and it exists in an ester form. Angelic acid aids in wound healing and exhibits psychotropic properties[1].
SENECate
3-Methylbut-2-enoic acid is an endogenous metabolite. 3-Methylbut-2-enoic acid is an endogenous metabolite.
FEMA 3373
2-Methyltetrahydrofuran-3-one is one of the volatile constituents of roasted coffee[1]. 2-Methyltetrahydrofuran-3-one is one of the volatile constituents of roasted coffee[1].
N-Heptane
A straight-chain alkane with seven carbon atoms. It has been found in Jeffrey pine (Pinus jeffreyi).
Acetylpropionyl
2,3-Pentanedione is a common constituent of synthetic flavorings and is used to impart a butter, strawberry, caramel, fruit, rum, or cheese flavor in beverages, ice cream, candy, baked goods, gelatins, and puddings. 2,3-Pentanedione also occurs naturally as a fermentation product in beer, wine, and yogurt and is releasedduring roasting of coffee beans[1]. 2,3-Pentanedione is a common constituent of synthetic flavorings and is used to impart a butter, strawberry, caramel, fruit, rum, or cheese flavor in beverages, ice cream, candy, baked goods, gelatins, and puddings. 2,3-Pentanedione also occurs naturally as a fermentation product in beer, wine, and yogurt and is releasedduring roasting of coffee beans[1].
FA 5:1
FAL 6:0
D000890 - Anti-Infective Agents > D000935 - Antifungal Agents D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals
1,1,2,3,3-pentadeuterio-1,2,3-trideuteriooxypropane
3-hexen-1-ol
cis-3-Hexen-1-ol, also known as (Z)-3-hexen-1-ol and leaf alcohol, is a colorless oily liquid with an intense grassy-green odor of freshly cut green grass and leaves. It is produced in small amounts by most plants and it acts as an attractant to many predatory insects. cis-3-Hexen-1-ol is a very important aroma compound that is used in fruit and vegetable flavors and in perfumes. The yearly production is about 30 tonnes. 3-Hexen-1-ol is found in many foods, some of which are pot marjoram, chinese cinnamon, black walnut, and lemon.
(+)-(1S,3R)-N-FMOC-3-AMINOCYCLOPENTANECARBOXYLICACID
(1S,2S)-1,2-dideuterocyclopropane-1,2-dicarbaldehyde
5-Hexenol
cis-3-Hexen-1-ol, also known as (Z)-3-hexen-1-ol and leaf alcohol, is a colorless oily liquid with an intense grassy-green odor of freshly cut green grass and leaves. It is produced in small amounts by most plants and it acts as an attractant to many predatory insects. cis-3-Hexen-1-ol is a very important aroma compound that is used in fruit and vegetable flavors and in perfumes. The yearly production is about 30 tonnes . 5-hexenol is a member of the class of compounds known as fatty alcohols. Fatty alcohols are aliphatic alcohols consisting of a chain of a least six carbon atoms. 5-hexenol is soluble (in water) and an extremely weak acidic compound (based on its pKa). 5-hexenol is a green tasting compound found in common thyme, which makes 5-hexenol a potential biomarker for the consumption of this food product.
(carbinol functional)methylsiloxane-dimethylsiloxane copolymer
(1R,2R)-1,2-dideuterocyclopropane-1,2-dicarbaldehyde
1-Aminocyclopropanecarboxylate
An alpha-amino-acid anion resulting from the deprotonation of the carboxy group of 1-aminocyclopropanecarboxylic acid.
Glutaral
D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D003432 - Cross-Linking Reagents D000890 - Anti-Infective Agents D004202 - Disinfectants D005404 - Fixatives Same as: D01120
LS-2339
D000890 - Anti-Infective Agents > D000935 - Antifungal Agents D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals
AI3-34793
cis-3-Hexen-1-ol ((Z)-3-Hexen-1-ol) is a green grassy smelling compound found in many fresh fruits and vegetables. cis-3-Hexen-1-ol is widely used as an added flavor in processed food to provide a fresh green quality. cis-3-Hexen-1-ol is an attractant to various insects[1][2]. cis-3-Hexen-1-ol ((Z)-3-Hexen-1-ol) is a green grassy smelling compound found in many fresh fruits and vegetables. cis-3-Hexen-1-ol is widely used as an added flavor in processed food to provide a fresh green quality. cis-3-Hexen-1-ol is an attractant to various insects[1][2].
600-14-6
2,3-Pentanedione is a common constituent of synthetic flavorings and is used to impart a butter, strawberry, caramel, fruit, rum, or cheese flavor in beverages, ice cream, candy, baked goods, gelatins, and puddings. 2,3-Pentanedione also occurs naturally as a fermentation product in beer, wine, and yogurt and is releasedduring roasting of coffee beans[1]. 2,3-Pentanedione is a common constituent of synthetic flavorings and is used to impart a butter, strawberry, caramel, fruit, rum, or cheese flavor in beverages, ice cream, candy, baked goods, gelatins, and puddings. 2,3-Pentanedione also occurs naturally as a fermentation product in beer, wine, and yogurt and is releasedduring roasting of coffee beans[1].
trans-3-Hexen-1-ol
It is used in blueberry flavouring. (E)-3-Hexen-1-ol is found in many foods, some of which are apple, agar, flaxseed, and sweet cherry.
2-Hexen-1-ol
A primary allylic alcohol that is 2-hexene in which a hydrogen at position 1 has been replaced by a hydroxy group. Constituent of currants and hops. Food flavouring for baked goods and candies producing a fresher note than the E-isomer. (Z)-2-Hexen-1-ol is found in cereals and cereal products and fruits. It is used as a food additive . 2-Hexen-1-ol is found in many foods, some of which are white lupine, olive, kelp, and chinese water chestnut.
cis-3-Hexen-1-ol
3-hexen-1-ol, also known as leaf alcohol or blatteralkohol, is a member of the class of compounds known as fatty alcohols. Fatty alcohols are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, 3-hexen-1-ol is considered to be a fatty alcohol lipid molecule. 3-hexen-1-ol is soluble (in water) and an extremely weak acidic compound (based on its pKa). 3-hexen-1-ol is a green and leafy tasting compound and can be found in a number of food items such as black elderberry, pot marjoram, black walnut, and chinese cinnamon, which makes 3-hexen-1-ol a potential biomarker for the consumption of these food products. 3-hexen-1-ol exists in all eukaryotes, ranging from yeast to humans. cis-3-Hexen-1-ol ((Z)-3-Hexen-1-ol) is a green grassy smelling compound found in many fresh fruits and vegetables. cis-3-Hexen-1-ol is widely used as an added flavor in processed food to provide a fresh green quality. cis-3-Hexen-1-ol is an attractant to various insects[1][2]. cis-3-Hexen-1-ol ((Z)-3-Hexen-1-ol) is a green grassy smelling compound found in many fresh fruits and vegetables. cis-3-Hexen-1-ol is widely used as an added flavor in processed food to provide a fresh green quality. cis-3-Hexen-1-ol is an attractant to various insects[1][2].
ETHYL ACRYLATE
D009676 - Noxae > D002273 - Carcinogens D009676 - Noxae > D009153 - Mutagens
γ-Valerolactone
A butan-4-olide that is dihydrofuran-2(3H)-one substituted by a methyl group at position 5. It has been found in the urine samples of humans exposed to n-hexane.
3-Methylbut-2-enoic acid
A methyl-branched fatty acid that is but-2-enoic acid bearing a methyl substituent at position 3.
(2R,3S)-2-methyl-3-propyloxirane
An epoxide that is oxirane substituted by a methyl and a propyl group at positions 2 and 3 respectively. Metabolite observed in cancer metabolism.
4-methylpent-3-en-1-ol
A homoallylic alcohol that is 2-methylpent-2-ene in which a hydrogen of the methyl group at position 5 has been replaced by a hydroxy group.
1,5-diaminotetrazole
A member of the class of tetrazoles that is 1H-tetrazole substituted by amino groups at positions 1 and 5 respectively.
Hex-3-en-1-ol
A primary alcohol that is hex-3-ene substituted by a hydroxy group at position 1.
(E)-hex-3-en-1-ol
A hex-3-en-1-ol in which the double bond adopts an E-configuration.
Cyclohexylammonium
An ammonium ion resulting from the protonation of the amino group of cyclohexylamine.
1-methoxy-3-methyl-2-butene
{"Ingredient_id": "HBIN002702","Ingredient_name": "1-methoxy-3-methyl-2-butene","Alias": "NA","Ingredient_formula": "C6H12O","Ingredient_Smile": "CC(=CCOC)C","Ingredient_weight": "100.16 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "36276","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "316780","DrugBank_id": "NA"}
2-Methylpent-2-en-1-ol
{"Ingredient_id": "HBIN006080","Ingredient_name": "2-Methylpent-2-en-1-ol","Alias": "(2E)-2-Methyl-2-penten-1-ol; (E)-2-methylpent-2-en-1-ol; 2-Methyl-2-pentene-1-ol; 1610-29-3; 2-Penten-1-ol, 2-methyl-, (E)-; EINECS 216-549-6; 2-PENTEN-1-OL, 2-METHYL-; 2-Methyl-2-penten-1-ol","Ingredient_formula": "C6H12O","Ingredient_Smile": "CCC=C(C)CO","Ingredient_weight": "100.16","OB_score": "99.79757766","CAS_id": "1610-29-3","SymMap_id": "SMIT11741","TCMID_id": "NA","TCMSP_id": "MOL010744","TCM_ID_id": "NA","PubChem_id": "5362851","DrugBank_id": "NA"}
β-hexenol
{"Ingredient_id": "HBIN018145","Ingredient_name": "\u03b2-hexenol","Alias": "beta-hexenol","Ingredient_formula": "C6H12O","Ingredient_Smile": "CCC=CCCO","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "SMIT15755","TCMID_id": "31102;9521","TCMSP_id": "NA","TCM_ID_id": "21873","PubChem_id": "NA","DrugBank_id": "NA"}