Exact Mass: 170.1239
Exact Mass Matches: 170.1239
Found 500 metabolites which its exact mass value is equals to given mass value 170.1239,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
2-Exo-hydroxy-1,8-cineole
2-exo-hydroxy-1,8-cineole is part of the Steroid hormone biosynthesis, Linoleic acid metabolism, Retinol metabolism, and Bile secretion pathways. It is a substrate for: Cytochrome P450 3A4.
2,6-Dimethylocta-3,7-diene-1,6-diol
2,6-dimethylocta-3,7-diene-1,6-diol, also known as (6e)-8-hydroxylinalool, is a member of the class of compounds known as acyclic monoterpenoids. Acyclic monoterpenoids are monoterpenes that do not contain a cycle. Thus, 2,6-dimethylocta-3,7-diene-1,6-diol is considered to be a fatty alcohol lipid molecule. 2,6-dimethylocta-3,7-diene-1,6-diol is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). 2,6-dimethylocta-3,7-diene-1,6-diol can be found in ginger, which makes 2,6-dimethylocta-3,7-diene-1,6-diol a potential biomarker for the consumption of this food product.
Citronellic acid
Flavouring ingredient. Citronellic acid is found in many foods, some of which are peppermint, lemon balm, lemon grass, and cardamom. Citronellic acid is found in cardamom. Citronellic acid is a flavouring ingredien
(6E)-8-hydroxygeraniol
(6e)-8-hydroxygeraniol, also known as trans,trans-2,6-dimethyl-2,6-octadiene-1,8-diol, is a member of the class of compounds known as acyclic monoterpenoids. Acyclic monoterpenoids are monoterpenes that do not contain a cycle (6e)-8-hydroxygeraniol is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). (6e)-8-hydroxygeraniol can be found in a number of food items such as spelt, barley, italian sweet red pepper, and european plum, which makes (6e)-8-hydroxygeraniol a potential biomarker for the consumption of these food products.
Menthone lactone
8-Methylnonenoate
8-methyl-nonenoic acid is a fatty acid derivative from leucine/valine pathway.8-methyl-nonenoic acid plays a crucial role in determining the efficacy of capsaicin levels.It was evident that significantly high capsaicin was produced when 8-methyl-nonenoic acid was supplied individually and in combination with vanillylamine. This suggests that 8-methyl-nonenoic acid is very close in pathway, leading to capsaicin biosynthesis, and although vanillylamine is present in abundance, the quantity of 8-methyl-nonenoic acid determines the pungency in placental tissues of Capsicum. [HMDB]. 8-Methylnonenoate is found in many foods, some of which are peanut, groundcherry, chinese cinnamon, and mamey sapote. 8-methyl-nonenoic acid is a fatty acid derivative from leucine/valine pathway.8-methyl-nonenoic acid plays a crucial role in determining the efficacy of capsaicin levels.It was evident that significantly high capsaicin was produced when 8-methyl-nonenoic acid was supplied individually and in combination with vanillylamine. This suggests that 8-methyl-nonenoic acid is very close in pathway, leading to capsaicin biosynthesis, and although vanillylamine is present in abundance, the quantity of 8-methyl-nonenoic acid determines the pungency in placental tissues of Capsicum.
Menthone lactone
Menthone lactone is a flavouring ingredient with maple syrup-brown sugar odour. It is isolated from Mentha piperita (peppermint) rhizomes. Flavouring ingredient with maple syrup-brown sugar odour. Isolated from Mentha piperita (peppermint) rhizomes
2-Hydroxycineol
2-Hydroxycineol belongs to the family of Oxanes. These are compounds containing an oxane(tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms.
1,2-Cyclohexanediol, 1-methyl-4-(1-methylethenyl)-
P-mentha-8(9)-en-1,2-diol, also known as 1-methyl-4-(1-methylethenyl)-1,2-cyclohexanediol, is a member of the class of compounds known as menthane monoterpenoids. Menthane monoterpenoids are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. P-mentha-8(9)-en-1,2-diol is soluble (in water) and a very weakly acidic compound (based on its pKa). P-mentha-8(9)-en-1,2-diol can be found in wild celery, which makes P-mentha-8(9)-en-1,2-diol a potential biomarker for the consumption of this food product.
Linalyl oxide
Linalyl oxide is found in citrus. Linalyl oxide is isolated from Citrus paradisi (grapefruit), Thea sinensis (tea) and many other sources. Linalyl oxide is a flavouring ingredient.This is the furanoid form of linalool oxide; there are 4 possible stereo-isomers Linalyl oxide is a member of oxolanes. Linalyl oxide is a natural product found in Pulicaria arabica, Carica papaya, and Camellia sinensis with data available. Isolated from Citrus paradisi (grapefruit), Thea sinensis (tea) and many other sources. Flavouring ingredient Linalool oxide is a secondary metabolite in elongating wheat plants with antinociceptive and anticonvulsant effects. Linalool oxide shows anxiolytic activity[1][2][3]. Linalool oxide is a secondary metabolite in elongating wheat plants with antinociceptive and anticonvulsant effects. Linalool oxide shows anxiolytic activity[1][2][3].
delta-Decalactone
delta-Decalactone, also known as 5-decanolide or δ-amylvalerolactone, belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. Thus, delta-decalactone is considered to be a fatty ester lipid molecule. delta-Decalactone is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. delta-Decalactone is a sweet, apricot, and butter tasting compound. delta-Decalactone has been detected, but not quantified, in several different foods, such as coconuts, evergreen blackberries, bilberries, milk and milk products, and fats and oils. This could make delta-decalactone a potential biomarker for the consumption of these foods. A delta-lactone that is 5-valerolactone substituted by a pentyl group at position 6. 6-pentyloxan-2-one is a delta-lactone that is 5-valerolactone substituted by a pentyl group at position 6. It has a role as a metabolite. It is functionally related to a 5-valerolactone. delta-Decalactone is a natural product found in Curio articulatus, Mangifera indica, and Fusarium poae with data available. 1,5-Decanolide is a metabolite found in or produced by Saccharomyces cerevisiae. Present in coconut oil, butter oil, apricots, peaches, cheese, cane sugar, pork fat, margarine, lavender oil, and other substances. Fragrance raw material and flavouring agent. 5-Pentyl-delta-valerolactone is found in many foods, some of which are bilberry, fruits, animal foods, and milk and milk products. A delta-lactone that is 5-valerolactone substituted by a pentyl group at position 6. δ-Decalactone is a lactone compound found in nonfat dry milks and fruit. δ-Decalactone has a sweet taste[1][2]. δ-Decalactone is a lactone compound found in nonfat dry milks and fruit. δ-Decalactone has a sweet taste[1][2].
trans-Dec-2-enoic acid
trans-Dec-2-enoic acid, also known as 10:1, N-8 trans or (2E)-decenoic acid, belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. trans-Dec-2-enoic acid is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Occurs in pear, capsicum, mutton, pork and black tea. Flavourant for beverages, baked goods, etc.
xi-5-Hexyldihydro-2(3H)-furanone
xi-5-Hexyldihydro-2(3H)-furanone, also known as 4-hexyl-4-butanolide or gamma-lactone decanoic acid, 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 carboxy group on the carbon adjacent to the oxygen atom. xi-5-Hexyldihydro-2(3H)-furanone has been detected, but not quantified, in fruits. This could make XI-5-hexyldihydro-2(3H)-furanone a potential biomarker for the consumption of these foods. Component of apricot, plum and strawberry aromas. xi-5-Hexyldihydro-2(3H)-furanone is found in fruits.
9-Hydroxygeraniol
9-Hydroxygeraniol is found in herbs and spices. 9-Hydroxygeraniol is a constituent of tarragon (Artemisia dracunculus). Constituent of tarragon (Artemisia dracunculus). 9-Hydroxygeraniol is found in herbs and spices.
2-Hexenyl butanoate
2-Hexenyl butanoate is found in highbush blueberry. 2-Hexenyl butanoate is a flavouring agent Flavouring agent. 2-Hexenyl butanoate is found in highbush blueberry.
Lilac alcohol
Lilac alcohol is found in herbs and spices. Lilac alcohol is a constituent of dried woodruff and coriander oil aroma. May also be present in honeys from certain flowers Constituent of dried woodruff and coriander oil aroma. May also be present in honeys from certain flowers. Lilac alcohol is found in herbs and spices.
Ethyl 4Z-octenoate
Ethyl 4Z-octenoate is found in fruits. Ethyl 4Z-octenoate is a constituent of pineapple and other fruit aromas. Ethyl 4Z-octenoate is a flavouring ingredient. Constituent of pineapple and other fruit aromas. Flavouring ingredient. Ethyl 4Z-octenoate is found in fruits.
2-Octenyl acetate
2-Octenyl acetate is found in fruits. 2-Octenyl acetate is present in banana. 2-Octenyl acetate is a flavouring agent Present in banana. Flavouring agent. 2-Octenyl acetate is found in fruits.
9-Decenoic acid
Minor constituent of milk fatsand is also detected in beer, wine, clams, Parmesan cheese and snails. Flavouring agent. 9-Decenoic acid is found in alcoholic beverages, milk and milk products, and mollusks. 9-Decenoic acid is found in alcoholic beverages. 9-Decenoic acid is a minor constituent of milk fats. Also detected in beer, wine, clams, Parmesan cheese and snails. 9-Decenoic acid is a flavouring agent
4-Hydroxy-2,6-dimethyl-7-octen-3-one
4-Hydroxy-2,6-dimethyl-7-octen-3-one is found in herbs and spices. 4-Hydroxy-2,6-dimethyl-7-octen-3-one is a constituent of Tagetes minuta (Mexican marigold)
trans-p-Menth-2-ene-1,4-diol
trans-p-Menth-2-ene-1,4-diol is found in herbs and spices. trans-p-Menth-2-ene-1,4-diol is isolated from peppermint oil and Chenopodium ambroisioides. Isolated from peppermint oil and Chenopodium ambroisioides. trans-p-Menth-2-ene-1,4-diol is found in herbs and spices.
1-Cyclopropyl-4-methyl-1,3-cyclohexanediol
9,10-cyclo-2,4-menthanediol, also known as 1-cyclopropyl-4-methyl-1,3-cyclohexanediol, 9ci, is a member of the class of compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring. 9,10-cyclo-2,4-menthanediol is soluble (in water) and a very weakly acidic compound (based on its pKa). 9,10-cyclo-2,4-menthanediol can be found in pistachio, which makes 9,10-cyclo-2,4-menthanediol a potential biomarker for the consumption of this food product. 1-Cyclopropyl-4-methyl-1,3-cyclohexanediol is found in nuts. 1-Cyclopropyl-4-methyl-1,3-cyclohexanediol is a constituent of pistachio (Pistacia vera).
cis-3-Hexenyl butyrate
Constituent of aroma from Ceylon teaand is also present in orange peel oil, lovage root and many fruits, e.g. feijoa fruit, nectarine, strawberry, guava, Chinese quince. Flavouring ingredient. cis-3-Hexenyl butyrate is found in many foods, some of which are tea, safflower, fruits, and citrus. cis-3-Hexenyl butyrate is found in citrus. cis-3-Hexenyl butyrate is a constituent of aroma from Ceylon tea. Also present in orange peel oil, lovage root and many fruits, e.g. feijoa fruit, nectarine, strawberry, guava, Chinese quince. cis-3-Hexenyl butyrate is a flavouring ingredient.
3-Decenoic acid
3-Decenoic acid is found in animal foods. 3-Decenoic acid occurs in pork and squid oil. Comly. available flavour ingredien Occurs in pork and squid oil. Comly. available flavour ingredient. 3-Decenoic acid is found in animal foods.
(E)-3-(Tetrahydro-5,5-dimethyl-2-furanyl)-2-buten-1-ol
(E)-3-(Tetrahydro-5,5-dimethyl-2-furanyl)-2-buten-1-ol is found in herbs and spices. (E)-3-(Tetrahydro-5,5-dimethyl-2-furanyl)-2-buten-1-ol is a constituent of peppermint oil Constituent of peppermint oil. (E)-3-(Tetrahydro-5,5-dimethyl-2-furanyl)-2-buten-1-ol is found in herbs and spices.
Methyl (xi)-3-nonenoate
Methyl (xi)-3-nonenoate is found in fruits. Methyl (xi)-3-nonenoate is isolated from guava and hop oil. Methyl (xi)-3-nonenoate is a flavouring ingredien Isolated from guava and hop oil. Flavouring ingredient. Methyl (xi)-3-nonenoate is found in fruits.
Ethyl 3-octenoate
Ethyl 3-octenoate 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 .
(+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one
(+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one is found in citrus. (+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one is isolated from the essential oil of yuzu (Citrus junos). Isolated from the essential oil of yuzu (Citrus junos). (+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one is found in citrus.
Linalool oxide (trans-pyranoid)
Linalool oxide (trans-pyranoid) is found in tea. This is the trans form of pyranoid linalool oxide, also called Linalool oxide C or Linalool oxide IV; there are 2 possible stereo-isomers
(S,E)-2,6-Dimethyl-5,7-octadiene-2,3-diol
(S,E)-2,6-Dimethyl-5,7-octadiene-2,3-diol is found in fruits. (S,E)-2,6-Dimethyl-5,7-octadiene-2,3-diol is isolated from Passiflora quadrangularis (giant grandilla Isolated from Passiflora quadrangularis (giant grandilla). (S,E)-2,6-Dimethyl-5,7-octadiene-2,3-diol is found in fruits.
2,6-Dimethyl-3,7-octadiene-2,6-diol
Detected in many fruits and aromatic oils and in wines. 2,6-Dimethyl-3,7-octadiene-2,6-diol is found in many foods, some of which are herbs and spices, papaya, fruits, and alcoholic beverages. 2,6-Dimethyl-3,7-octadiene-2,6-diol is found in alcoholic beverages. 2,6-Dimethyl-3,7-octadiene-2,6-diol is detected in many fruits and aromatic oils and in wines.
Isopentyl 3-methyl-2-butenoate
Isopentyl 3-methyl-2-butenoate is used in flavour industry. It is used in flavour industry
1-Octen-3-yl acetate
1-Octen-3-yl acetate is found in fruits. 1-Octen-3-yl acetate is present in Mentha species oils, lavender oil, anise hyssop, mushrooms and melon. 1-Octen-3-yl acetate is a flavouring ingredient. [CCD Present in Mentha subspecies oils, lavender oil, anise hyssop, mushrooms and melon. Flavouring ingredient. [CCD]. 1-Octen-3-yl acetate is found in mushrooms, herbs and spices, and fruits.
(±)-6-Methyl-5-hepten-2-yl acetate
(±)-6-Methyl-5-hepten-2-yl acetate is a flavouring ingredient. [CCD Flavouring ingredient. [CCD]
cis-4-Decenoic acid
cis-4-Decenoic acid, also known as obtusilic acid, belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. cis-4-Decenoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 4-Decenoic acid (and other intermediates of unsaturated fatty acid oxidation) has been found in increased amounts in liver, skeletal muscle, and heart obtained post mortem from patients with medium-chain acyl-CoA dehydrogenase deficiency (MCADD), multiple acyl-CoA dehydrogenase deficiency (MADD), and very-long-chain acyl-CoA dehydrogenase deficiency (VLCADD) (PMID: 11486898). Occurs in hops and beer. Comly. available flavour ingredient. 4-Decenoic acid is found in alcoholic beverages.
5Z-Octenyl acetate
5Z-Octenyl acetate is found in fruits. 5Z-Octenyl acetate is a constituent of bananas Constituent of bananas. 5Z-Octenyl acetate is found in fruits.
Cyclohexylethyl acetate
Cyclohexylethyl acetate is a flavouring ingredien Flavouring ingredient
Linalool oxide III
Linalool oxide III is found in tea. This is the cis form of pyranoid linalool oxide, also called Linalool oxide D or Linalool oxide III; there are 2 possible stereo-isomers Synthetic [CCD]
2-Methylbutyl 3-methyl-2-butenoate
2-Methylbutyl 3-methyl-2-butenoate 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 .
6-Decanolide
6-Decanolide is a food flavour ingredient. Not reported in nature. Food flavour ingredient. Not reported in nature
Cyclohexyl butanoate
Cyclohexyl butanoate is used in food flavourin It is used in food flavouring.
3-Methyl-2,4-nonanedione
3-Methyl-2,4-nonanedione is found in fats and oils. The major contributor to light-induced flavour reversion in soybean oil and to off-flavour development in dried parsley and spinach. 3-Methyl-2,4-nonanedione is present in green tea arom 3-Methyl-2,4-nonanedione is the major contributor to light-induced flavouring reversion in soybean oil and to off-flavouring development in dried parsley and spinach. It is found in green tea aroma, fats and oils.
Hexyl crotonate
Hexyl crotonate is a flavouring agent Flavouring agent
Ethyl (E)-2-octenoate
Ethyl (E)-2-octenoate is a flavouring agent. Flavouring agent
xi-Tetrahydro-3-pentyl-2H-pyran-2-one
xi-Tetrahydro-3-pentyl-2H-pyran-2-one is found in fruits. xi-Tetrahydro-3-pentyl-2H-pyran-2-one is present in aroma of date palm fruit (Phoenix dactylifera). Present in aroma of date palm fruit (Phoenix dactylifera). xi-Tetrahydro-3-pentyl-2H-pyran-2-one is found in fruits.
5-Decenoic acid
5-Decenoic acid is a mixture with 6-Decenoic acid
Methyl 2-nonenoate
Methyl 2-nonenoate is a flavouring ingredient. Flavouring ingredient
2-Propenyl heptanoate
2-Propenyl heptanoate is used in fruit flavours. It is used in fruit flavours
cis-3-Hexenyl isobutyrate
cis-3-Hexenyl isobutyrate is found in herbs and spices. cis-3-Hexenyl isobutyrate is found in spearmint oil. cis-3-Hexenyl isobutyrate is a flavouring ingredient. Found in spearmint oil. Flavouring ingredient
(±)-cis-Linalyl oxide
This is the cis form of furanoid linalool oxide, also called Linalool oxide B or Linalool oxide I; there are 2 possible stereo-isomers. cis-Linalool 3,6-oxide is found in many foods, some of which are tea, sweet basil, common oregano, and coriander. (±)-cis-Linalyl oxide is found in black elderberry. This is the cis form of furanoid linalool oxide, also called Linalool oxide B or Linalool oxide I; there are 2 possible stereo-isomers.
(±)-trans-Linalyl oxide
This is the trans form of furanoid linalool oxide, also called Linalool oxide A or Linalool oxide II; there are 2 possible stereo-isomers. trans-Linalool 3,6-oxide is found in many foods, some of which are sweet basil, black elderberry, papaya, and ginger. (±)-trans-Linalyl oxide is found in black elderberry. This is the trans form of furanoid linalool oxide, also called Linalool oxide A or Linalool oxide II; there are 2 possible stereo-isomers.
6-Decenoic acid
6-Decenoic acid is a mixture with 5-Decenoic acid
(Z)-2-Decenoic acid
(Z)-2-decenoic acid (cis-2-Decenoic acid) is an unsaturated fatty acid produced by Pseudomonas aeruginosa. (Z)-2-decenoic acid induces a dispersion response in biofilms formed by a range of gram-negative bacteria, including P. aeruginosa, and by gram-positive bacteria. (Z)-2-decenoic acid inhibits biofilm development[1].
4-Decenoic acid, (4E)-
4-Decenoic acid (and other intermediates of unsaturated fatty acid oxidation) has been found in increased amounts in liver, skeletal muscle and heart obtained post mortem from patients with medium-chain acyl-CoA dehydrogenase deficiency (MCADD), multiple acyl-CoA dehydrogenase deficiency (MADD) and very long-chain acyl-CoA dehydrogenase deficiency (VLCADD) (PMID 11486898) [HMDB]
(3R)-1-Octen-3-yl acetate
Isolated from Conocephalum japonicum. It is used in perfumery. [CCD].
(E)-8(9)-p-Menthen-1,2-diol
(e)-8(9)-p-menthen-1,2-diol is soluble (in water) and a very weakly acidic compound (based on its pKa). (e)-8(9)-p-menthen-1,2-diol can be found in wild celery, which makes (e)-8(9)-p-menthen-1,2-diol a potential biomarker for the consumption of this food product.
Linalol oxide
6,7-epoxylinalool 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 ). 6,7-epoxylinalool is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 6,7-epoxylinalool can be found in papaya, which makes 6,7-epoxylinalool a potential biomarker for the consumption of this food product.
(3S),7-Dimethylocta-1,5-dien-3,7-diol
(+)-(3s)-3,7-dimethyl-1,5-octadiene-3,7-diol 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 ) (+)-(3s)-3,7-dimethyl-1,5-octadiene-3,7-diol is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). (+)-(3s)-3,7-dimethyl-1,5-octadiene-3,7-diol can be found in tea, which makes (+)-(3s)-3,7-dimethyl-1,5-octadiene-3,7-diol a potential biomarker for the consumption of this food product.
Hex-trans-2-enyl butyrate
Butanoic acid 3-hexenyl 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. Butanoic acid 3-hexenyl ester is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Butanoic acid 3-hexenyl ester can be found in soy bean, which makes butanoic acid 3-hexenyl ester a potential biomarker for the consumption of this food product.
Hex-trans-3-enyl butyrate
3-hexenyl butanoate is a member of the class of compounds known as fatty acid esters. Fatty acid esters are carboxylic ester derivatives of a fatty acid. 3-hexenyl butanoate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 3-hexenyl butanoate can be found in tea, which makes 3-hexenyl butanoate a potential biomarker for the consumption of this food product. 3-hexenyl butanoate may be a unique S.cerevisiae (yeast) metabolite.
2,6-Dimethylocta-cis-2,7-diene-1,6-diol
2,6-dimethylocta-cis-2,7-diene-1,6-diol is a member of the class of compounds known as acyclic monoterpenoids. Acyclic monoterpenoids are monoterpenes that do not contain a cycle. 2,6-dimethylocta-cis-2,7-diene-1,6-diol is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). 2,6-dimethylocta-cis-2,7-diene-1,6-diol can be found in papaya, which makes 2,6-dimethylocta-cis-2,7-diene-1,6-diol a potential biomarker for the consumption of this food product.
3-Methylbutyl angelate
3-methylbutyl angelate is a member of the class of compounds known as fatty acid esters. Fatty acid esters are carboxylic ester derivatives of a fatty acid. 3-methylbutyl angelate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 3-methylbutyl angelate is a chamomile, floral, and fruity tasting compound found in roman camomile, which makes 3-methylbutyl angelate a potential biomarker for the consumption of this food product.
Octen-1-ol acetate
Octen-1-ol acetate is a member of the class of compounds known as enol esters. Enol esters are ester derivatives of enols. They have the general formula RC=COC(=O)R where R, R = H or organyl group. Octen-1-ol acetate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Octen-1-ol acetate can be found in sweet basil, which makes octen-1-ol acetate a potential biomarker for the consumption of this food product.
3,7-Dimethyl-octa-1,7-dien-3,6-diol
3,7-dimethyl-octa-1,7-dien-3,6-diol 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. 3,7-dimethyl-octa-1,7-dien-3,6-diol is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 3,7-dimethyl-octa-1,7-dien-3,6-diol can be found in common grape, which makes 3,7-dimethyl-octa-1,7-dien-3,6-diol a potential biomarker for the consumption of this food product. 3,7-dimethyl-octa-1,7-dien-3,6-diol may be a unique S.cerevisiae (yeast) metabolite.
(+)-Angelicoidenol
(+)-angelicoidenol is a member of the class of compounds known as bicyclic monoterpenoids. Bicyclic monoterpenoids are monoterpenoids containing exactly 2 rings, which are fused to each other (+)-angelicoidenol is soluble (in water) and a very weakly acidic compound (based on its pKa). (+)-angelicoidenol can be found in ginger, which makes (+)-angelicoidenol a potential biomarker for the consumption of this food product.
(1R-trans)-1-Methyl-4-(1-methylethyl)-4-cyclohexene-1,2-diol
(endo,anti)-2-Hydroxy-1,7-dimethyl-bicyclo[2.2.1]heptane-7-methanol
1-Hydroxy-4-(1-methylethyl)-2-cyclohexene-1-methanol
[1S-(1alpha,2alpha,5alpha)]-2-Methyl-5-(1-methylethyl)-3-cyclohexene-1,2-diol
[1R-(1alpha,2alpha,5beta)]-2-Methyl-5-(1-methylethyl)-3-cyclohexene-1,2-diol
[1S-(1alpha,2beta,5alpha)]-2-Methyl-5-(1-methylethyl)-3-cyclohexene-1,2-diol
4-Hydroxy-alpha,alpha,4-trimethylcyclohex-2-ene-1-methanol
δ-Decalactone
[Raw Data] CB015_delta-Decalactone_pos_20eV_CB000009.txt [Raw Data] CB015_delta-Decalactone_pos_10eV_CB000009.txt δ-Decalactone is a lactone compound found in nonfat dry milks and fruit. δ-Decalactone has a sweet taste[1][2]. δ-Decalactone is a lactone compound found in nonfat dry milks and fruit. δ-Decalactone has a sweet taste[1][2].
UNII:7HLS05KP9O
Xi-5-hexyldihydro-2(3h)-furanone, also known as 4-decanolide or gamma-decanolactone, is a member of the class of compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. Xi-5-hexyldihydro-2(3h)-furanone is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Xi-5-hexyldihydro-2(3h)-furanone can be found in fruits, which makes xi-5-hexyldihydro-2(3h)-furanone a potential biomarker for the consumption of this food product. [Raw Data] CB016_gamma-Decalactone_pos_20eV_CB000010.txt [Raw Data] CB016_gamma-Decalactone_pos_10eV_CB000010.txt
epsilon-decalactone
CONFIDENCE standard compound; INTERNAL_ID 717; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9205; ORIGINAL_PRECURSOR_SCAN_NO 9201 CONFIDENCE standard compound; INTERNAL_ID 717; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9232; ORIGINAL_PRECURSOR_SCAN_NO 9227 CONFIDENCE standard compound; INTERNAL_ID 717; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9267; ORIGINAL_PRECURSOR_SCAN_NO 9264 CONFIDENCE standard compound; INTERNAL_ID 717; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9298; ORIGINAL_PRECURSOR_SCAN_NO 9295 CONFIDENCE standard compound; INTERNAL_ID 717; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9272; ORIGINAL_PRECURSOR_SCAN_NO 9267
(2Z)-3-(5,5-dimethyloxolan-2-yl)but-2-en-1-ol
Linalyl oxide
Linalool oxide is a secondary metabolite in elongating wheat plants with antinociceptive and anticonvulsant effects. Linalool oxide shows anxiolytic activity[1][2][3]. Linalool oxide is a secondary metabolite in elongating wheat plants with antinociceptive and anticonvulsant effects. Linalool oxide shows anxiolytic activity[1][2][3].
1-Cyclopropyl-4-methyl-1,3-cyclohexanediol
5-Decanolide
δ-Decalactone is a lactone compound found in nonfat dry milks and fruit. δ-Decalactone has a sweet taste[1][2]. δ-Decalactone is a lactone compound found in nonfat dry milks and fruit. δ-Decalactone has a sweet taste[1][2].
(4R,7S)-7-isopropyl-4-methyloxepan-2-one
A 7-isopropyl-4-methyloxepan-2-one that has 4R,7S configuration.
(S)-Citronellic acid
A citronellic acid that has (S)-configuration.
1-(2,2-DIMETHYL-TETRAHYDRO-PYRAN-4-YL)-PROPAN-1-ONE
(R,R)-(-)-2,3-DIMETHOXY-1,4-BIS(DIMETHYLAMINO)BUTANE
(1R,2S,3R,4S)-1,7,7-Trimethylbicyclo[2.2.1]heptane-2,3-diol
2-Propenoic acid,2-Methyl-,1,1-diMethylbuthyl ester
(1R,4S)-1,7,7-Trimethylbicyclo[2.2.1]heptane-2,3-diol
2-N-(2,2,3,3-tetradeuteriocyclopropyl)-1,3,5-triazine-2,4,6-triamine
2-Exo-hydroxy-1,8-cineole
A cineole in which the 1,8-cineole skeleton is substituted at C-2 with a hydroxy group oriented exo (S configuration).
trans-Linalool oxide
Linalool 3,6-oxide is a member of the class of compounds known as tetrahydrofurans. Tetrahydrofurans are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen. Linalool 3,6-oxide is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Linalool 3,6-oxide is an alcohol, camphor, and fenchyl tasting compound and can be found in a number of food items such as roselle, fig, citrus, and ginger, which makes linalool 3,6-oxide a potential biomarker for the consumption of these food products. Linalool 3,6-oxide can be found primarily in urine.
trans-4-Decenoic acid
4-Decenoic acid (and other intermediates of unsaturated fatty acid oxidation) has been found in increased amounts in liver, skeletal muscle and heart obtained post mortem from patients with medium-chain acyl-CoA dehydrogenase deficiency (MCADD), multiple acyl-CoA dehydrogenase deficiency (MADD) and very long-chain acyl-CoA dehydrogenase deficiency (VLCADD) (PMID 11486898) [HMDB]
6,7-Epoxylinalool
6,7-epoxylinalool 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 ). 6,7-epoxylinalool is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 6,7-epoxylinalool can be found in papaya, which makes 6,7-epoxylinalool a potential biomarker for the consumption of this food product.
2-Exo-hydroxy-1,4-cineole
A cineole in which the 1,4-cineole skeleton is substituted at C-2 with a hydroxy group oriented exo (S configuration).
cis-Linalol-oxide
6,7-epoxylinalool 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 ). 6,7-epoxylinalool is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 6,7-epoxylinalool can be found in papaya, which makes 6,7-epoxylinalool a potential biomarker for the consumption of this food product.
(+)-Angelicoidenol
(+)-angelicoidenol is a member of the class of compounds known as bicyclic monoterpenoids. Bicyclic monoterpenoids are monoterpenoids containing exactly 2 rings, which are fused to each other (+)-angelicoidenol is soluble (in water) and a very weakly acidic compound (based on its pKa). (+)-angelicoidenol can be found in ginger, which makes (+)-angelicoidenol a potential biomarker for the consumption of this food product.
(3R)-1-Octen-3-yl acetate
Isolated from Conocephalum japonicum. It is used in perfumery. [CCD].
Octen-1-ol acetate
Octen-1-ol acetate is a member of the class of compounds known as enol esters. Enol esters are ester derivatives of enols. They have the general formula RC=COC(=O)R where R, R = H or organyl group. Octen-1-ol acetate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Octen-1-ol acetate can be found in sweet basil, which makes octen-1-ol acetate a potential biomarker for the consumption of this food product.
2-Endo-hydroxy-1,8-cineole
A cineole in which the 1,8-cineole skeleton is substituted at C-2 with a hydroxy group oriented endo (R configuration).
2-Furanmethanol, 5-ethenyltetrahydro-alpha,alpha,5-trimethyl-, (2R,5R)-rel-
(5R)-5-isopropenyl-2-methylcyclohexane-1-hydroperoxide
(1R,3R)-1,2,2,3-tetramethylcyclopentane-1-carboxylic acid
Linalool oxide pyranoside
A member of the class of oxanes that is oxane substituted by methyl groups at positions 2,2 and 6, by a hydroxy group at position 3 and by an ethenyl group at position 6.
cis-2-Decenoic acid
A 2-decenoic acid having its double bond in the cis configuration.
(E)-3-(Tetrahydro-5,5-dimethyl-2-furanyl)-2-buten-1-ol
trans-dec-3-enoic acid
A decenoic acid having a trans- double bond at position 3.
trans-2-decenoic acid
A 2-decenoic acid having its double bond in the trans configuration. It is an intermediate metabolite in the fatty acid synthesis.
(1s,5r)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-ol
(1r,2s,5s)-2-(hydroxymethyl)-5-isopropylbicyclo[3.1.0]hexan-2-ol
(1r,4r,5s)-5-isopropyl-2-methylcyclohex-2-ene-1,4-diol
(1s,5s)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-ol
(1r,2r,4r)-1-methyl-4-(prop-1-en-2-yl)cyclohexane-1,2-diol
2-[(2s,5r)-5-ethenyl-5-methyloxolan-2-yl]propan-2-ol
(1s,2s,4s,7s)-7-(hydroxymethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-ol
(2r,5s)-4-hydroxy-2-isopropyl-5-methylcyclohexan-1-one
(1s)-1-(2-hydroxypropan-2-yl)-4-methylcyclohex-3-en-1-ol
(1r,2r,4s,6s)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,6-diol
2-Hydroxycineole
{"Ingredient_id": "HBIN005790","Ingredient_name": "2-Hydroxycineole","Alias": "NA","Ingredient_formula": "C10H18O2","Ingredient_Smile": "CC1(C2CCC(O1)(C(C2)O)C)C","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "33233","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
(3r,4r,6s)-3,6-dihydroxy-1-menthene
{"Ingredient_id": "HBIN009528","Ingredient_name": "(3r,4r,6s)-3,6-dihydroxy-1-menthene","Alias": "NA","Ingredient_formula": "C10H18O2","Ingredient_Smile": "CC1=CC(C(CC1O)C(C)C)O","Ingredient_weight": "170.25 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "5958","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "10374851","DrugBank_id": "NA"}
4-hydroxy-2-isopropenyl-5-methylene-hexan-1-ol
{"Ingredient_id": "HBIN010452","Ingredient_name": "4-hydroxy-2-isopropenyl-5-methylene-hexan-1-ol","Alias": "NA","Ingredient_formula": "C10H18O2","Ingredient_Smile": "CC(=C)C(CC(C(=C)C)O)CO","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "10260","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
64911-68-8
{"Ingredient_id": "HBIN012023","Ingredient_name": "64911-68-8","Alias": "(1S,2R,4S,5S)-1,7,7-trimethylnorbornane-2,5-diol; (1S,3S,4S,6R)-1,7,7-trimethylbicyclo[2.2.1]heptane-3,6-diol","Ingredient_formula": "C10H18O2","Ingredient_Smile": "CC1(C2CC(C1(CC2O)C)O)C","Ingredient_weight": "170.25","OB_score": "78.59591965","CAS_id": "64911-68-8","SymMap_id": "SMIT11488","TCMID_id": "NA","TCMSP_id": "MOL010437","TCM_ID_id": "NA","PubChem_id": "182459","DrugBank_id": "NA"}
7-hydroxydihydromatatabiether
{"Ingredient_id": "HBIN013278","Ingredient_name": "7-hydroxydihydromatatabiether","Alias": "NA","Ingredient_formula": "C10H18O2","Ingredient_Smile": "CC1COC2(CCC1C2CO)C","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "10007","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
8-hydroxygeraniol
{"Ingredient_id": "HBIN013777","Ingredient_name": "8-hydroxygeraniol","Alias": "NA","Ingredient_formula": "C10H18O2","Ingredient_Smile": "CC(=CCO)CCCC(=C)CO","Ingredient_weight": "170.25 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "38322","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "6430784","DrugBank_id": "NA"}
