Classification Term: 170718
Shikimic acids and derivatives (ontology term: 379a063bac53017777305a39b93b09af)
found 110 associated metabolites at sub_class metabolite taxonomy ontology rank level.
Ancestor: Phenolic acids (C6-C1)
Child Taxonomies: There is no child term of current ontology term.
Quinic acid
Quinic acid, also known as quinate, belongs to the class of organic compounds known as quinic acids and derivatives. Quinic acids and derivatives are compounds containing a quinic acid moiety (or a derivative thereof), which is a cyclitol made up of a cyclohexane ring that bears four hydroxyl groups at positions 1,3, 4, and 5, as well as a carboxylic acid at position 1. Quinic acid is a sugar acid. It is also a cyclitol, or cyclic polyol. More specifically, quinic acid is a crystalline acid obtained from cinchona bark, coffee beans, tobacco leaves, carrot leaves, apples, peaches, pears, plums, vegetables, etc. Quinic acid can also be made synthetically by hydrolysis of chlorogenic acid. Quinic acid is implicated in the perceived acidity of coffee. (-)-quinic acid is the (-)-enantiomer of quinic acid. It is a conjugate acid of a (-)-quinate. It is an enantiomer of a (+)-quinic acid. Quinate is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). Quinic acid is a natural product found in Gamblea innovans, Pterocaulon virgatum, and other organisms with data available. An acid which is found in cinchona bark and elsewhere in plants. (From Stedman, 26th ed) Quinic acid. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=36413-60-2 (retrieved 2024-07-01) (CAS RN: 36413-60-2). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). D-(-)-Quinic acid is a cyclohexanecarboxylic acid and is implicated in the perceived acidity of coffee. D-(-)-Quinic acid is a cyclohexanecarboxylic acid and is implicated in the perceived acidity of coffee.
Diisobutyl phthalate
Di-(2-methylpropyl)-phthalate, also known as dibp or isobutyl phthalate, is a member of the class of compounds known as benzoic acid esters. Benzoic acid esters are ester derivatives of benzoic acid. Di-(2-methylpropyl)-phthalate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Di-(2-methylpropyl)-phthalate can be found in kohlrabi, which makes di-(2-methylpropyl)-phthalate a potential biomarker for the consumption of this food product. Di-(2-methylpropyl)-phthalate can be found primarily in urine. Di-(2-methylpropyl)-phthalate is a non-carcinogenic (not listed by IARC) potentially toxic compound. Phthalate esters are endocrine disruptors. Animal studies have shown that they disrupt reproductive development and can cause a number of malformations in affected young, such as reduced anogenital distance (AGD), cryptorchidism, hypospadias, and reduced fertility. The combination of effects associated with phthalates is called phthalate syndrome’ (A2883) (T3DB). DIBP is an odorless plasticizer and has excellent heat and light stability. It is the lowest cost plasticizer for cellulose nitrate. DIBP has lower density and freezing point than DBP (dibutyl phthalate, CAS No.: 84-74-2). It has similar properties as dibutyl phthalate and can be used as a substitute for it. CONFIDENCE standard compound; INTERNAL_ID 1189; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10016; ORIGINAL_PRECURSOR_SCAN_NO 10013 CONFIDENCE standard compound; INTERNAL_ID 1189; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10059; ORIGINAL_PRECURSOR_SCAN_NO 10056 CONFIDENCE standard compound; INTERNAL_ID 1189; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10032; ORIGINAL_PRECURSOR_SCAN_NO 10030 CONFIDENCE standard compound; INTERNAL_ID 1189; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10082; ORIGINAL_PRECURSOR_SCAN_NO 10080 CONFIDENCE standard compound; INTERNAL_ID 1189; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9953; ORIGINAL_PRECURSOR_SCAN_NO 9950 CONFIDENCE standard compound; INTERNAL_ID 1189; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9952; ORIGINAL_PRECURSOR_SCAN_NO 9950
3,4-Dihydroxybenzaldehyde
Protocatechualdehyde, also known as rancinamycin iv or 1,2-dihydroxy-4-formylbenzene, is a member of the class of compounds known as hydroxybenzaldehydes. Hydroxybenzaldehydes are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group. Protocatechualdehyde is soluble (in water) and a very weakly acidic compound (based on its pKa). Protocatechualdehyde is an almond, bitter, and dry tasting compound and can be found in a number of food items such as plains prickly pear, mugwort, silver linden, and cardamom, which makes protocatechualdehyde a potential biomarker for the consumption of these food products. Protocatechualdehyde can be found primarily in urine. This molecule can be used as a precursor in the vanillin synthesis by biotransformation by cell cultures of Capsicum frutescens, a type of Chili pepper. It is also found in the mushroom Phellinus linteus . 3,4-Dihydroxybenzaldehyde, also known as protocatechuic aldehyde, is a phenolic aldehyde, a compound released from cork stoppers into wine. This molecule can be used as a precursor in vanillin synthesis via biotransformation by cell cultures of Capsicum frutescens, a type of chili pepper. It is also found in the mushroom Phellinus linteus (Wikipedia). D006401 - Hematologic Agents > D000925 - Anticoagulants Protocatechualdehyde (Catechaldehyde), a natural polyphenol compound isolated from the roots of radix Salviae Miltiorrhizae, is associated with a wide variety of biological activities and has been widely used in medicine as an antioxidant, anti-aging, an antibacterial and anti-inflammatory agent[1]. Protocatechualdehyde (Catechaldehyde), a natural polyphenol compound isolated from the roots of radix Salviae Miltiorrhizae, is associated with a wide variety of biological activities and has been widely used in medicine as an antioxidant, anti-aging, an antibacterial and anti-inflammatory agent[1].
Chorismate
Chorismic acid, more commonly known as its anionic form chorismate, is an important biochemical intermediate in plants and microorganisms. It is a precursor for the aromatic amino acids phenylalanine and tyrosine,indole, indole derivatives and tryptophan,2,3-dihydroxybenzoic acid (DHB) used for enterobactin biosynthesis,the plant hormone salicylic acid and many alkaloids and other aromatic metabolites. -- Wikipedia [HMDB]. Chorismate is found in many foods, some of which are pigeon pea, ucuhuba, beech nut, and fireweed. Chorismic acid, more commonly known as its anionic form chorismate, is an important biochemical intermediate in plants and microorganisms. It is a precursor for the aromatic amino acids phenylalanine and tyrosine,indole, indole derivatives and tryptophan,2,3-dihydroxybenzoic acid (DHB) used for enterobactin biosynthesis,the plant hormone salicylic acid and many alkaloids and other aromatic metabolites. -- Wikipedia. CONFIDENCE standard compound; INTERNAL_ID 114
isochorismate
Isochorismate, also known as isochorismic acid, belongs to beta hydroxy acids and derivatives class of compounds. Those are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. Isochorismate is soluble (in water) and a weakly acidic compound (based on its pKa). Isochorismate can be found in a number of food items such as cucurbita (gourd), cherry tomato, chinese chestnut, and chinese water chestnut, which makes isochorismate a potential biomarker for the consumption of these food products. Isochorismate may be a unique E.coli metabolite.
3-Dehydroquinic acid
3-Dehydroquinic acid belongs to the class of organic compounds known as alpha-hydroxy acids and derivatives. These are organic compounds containing a carboxylic acid substituted with a hydroxyl group on the adjacent carbon. 3-Dehydroquinic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). In most organisms, 3-dehydroquinic acid is synthesized from D-erythrose-4-phosphate in two steps. However, archaea genomes contain no orthologs for the genes that encode these first two steps. Instead, archaeabacteria appear to utilize an alternative pathway in which 3-dehydroquinic acid is synthesized from 6-deoxy-5-ketofructose-1-phosphate and L-aspartate-semialdehyde. These two compounds are first condensed to form 2-amino-3,7-dideoxy-D-threo-hept-6-ulosonate, which cyclizes to 3-dehydroquinic acid. From 3-dehydroquinic acid and on to chorismate, the archaeal pathway appears to be identical to the bacterial pathway. In most organisms, 3-dehydroquinate is synthesized from D-erythrose-4-phosphate in two steps . However, the genomes of the archaea contain no orthologs for the genes that encode these first two steps. Instead, archaeabacteria appear to utilize an alternative pathway in which 3-dehydroquinate is synthesized from 6-deoxy-5-ketofructose-1-phosphate and L-aspartate-semialdehyde . These two compounds are first condensed to form 2-amino-3,7-dideoxy-D-threo-hept-6-ulosonate , which cyclizes to 3-dehydroquinate . From 3-dehydroquinate and on to chorismate , the archaeal pathway appears to be identical to the bacterial pathway [HMDB]. 3-Dehydroquinate is found in many foods, some of which are allium (onion), cashew nut, american cranberry, and common wheat.
Dodecyl gallate
Dodecyl gallate is an antioxidant used in foods especially oil, fats, cheeses and mashed potato. Dodecyl gallate is a permitted for use in margarine in USA. Possesses same antioxidant effects as propyl gallate but incr. alkyl chain length gives rise to greater fat solubility. Antioxidant used in foods especies oil, fats, cheeses and mashed potato. Permitted for use in margarine in USA. Possesses same antioxidant effects as propyl gallate but incr. alkyl chain length gives rise to greater fat solubility
3,4-Dihydroxybenzaldehyde
Protocatechualdehyde, also known as rancinamycin iv or 1,2-dihydroxy-4-formylbenzene, is a member of the class of compounds known as hydroxybenzaldehydes. Hydroxybenzaldehydes are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group. Protocatechualdehyde is soluble (in water) and a very weakly acidic compound (based on its pKa). Protocatechualdehyde is an almond, bitter, and dry tasting compound and can be found in a number of food items such as plains prickly pear, mugwort, silver linden, and cardamom, which makes protocatechualdehyde a potential biomarker for the consumption of these food products. Protocatechualdehyde can be found primarily in urine. This molecule can be used as a precursor in the vanillin synthesis by biotransformation by cell cultures of Capsicum frutescens, a type of Chili pepper. It is also found in the mushroom Phellinus linteus . 3,4-dihydroxybenzaldehyde is a dihydroxybenzaldehyde. Also known as protocatechuic aldehyde, protocatechualdehyde is a naturally-occuring phenolic aldehyde that is found in barley, green cavendish bananas, grapevine leaves and root of the herb S. miltiorrhiza. Protocatechualdehyde possesses antiproliferative and pro-apoptotic properties against human breast cancer cells and colorectal cancer cells by reducing the expression of pro-oncogenes β-catenin and cyclin D1. 3,4-Dihydroxybenzaldehyde is a natural product found in Visnea mocanera, Amomum subulatum, and other organisms with data available. See also: Black Cohosh (part of). 3,4-Dihydroxybenzaldehyde, also known as protocatechuic aldehyde, is a phenolic aldehyde, a compound released from cork stoppers into wine. This molecule can be used as a precursor in vanillin synthesis via biotransformation by cell cultures of Capsicum frutescens, a type of chili pepper. It is also found in the mushroom Phellinus linteus (Wikipedia). D006401 - Hematologic Agents > D000925 - Anticoagulants Protocatechualdehyde (Catechaldehyde), a natural polyphenol compound isolated from the roots of radix Salviae Miltiorrhizae, is associated with a wide variety of biological activities and has been widely used in medicine as an antioxidant, anti-aging, an antibacterial and anti-inflammatory agent[1]. Protocatechualdehyde (Catechaldehyde), a natural polyphenol compound isolated from the roots of radix Salviae Miltiorrhizae, is associated with a wide variety of biological activities and has been widely used in medicine as an antioxidant, anti-aging, an antibacterial and anti-inflammatory agent[1].
Quinic acid
relative retention time with respect to 9-anthracene Carboxylic Acid is 0.054 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.053 D-(-)-Quinic acid is a cyclohexanecarboxylic acid and is implicated in the perceived acidity of coffee. D-(-)-Quinic acid is a cyclohexanecarboxylic acid and is implicated in the perceived acidity of coffee.
protocatechuic aldehyde
Protocatechualdehyde (Catechaldehyde), a natural polyphenol compound isolated from the roots of radix Salviae Miltiorrhizae, is associated with a wide variety of biological activities and has been widely used in medicine as an antioxidant, anti-aging, an antibacterial and anti-inflammatory agent[1]. Protocatechualdehyde (Catechaldehyde), a natural polyphenol compound isolated from the roots of radix Salviae Miltiorrhizae, is associated with a wide variety of biological activities and has been widely used in medicine as an antioxidant, anti-aging, an antibacterial and anti-inflammatory agent[1].
(1S,3R,4S,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid
Dodecyl gallate
CONFIDENCE standard compound; INTERNAL_ID 1061; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5704; ORIGINAL_PRECURSOR_SCAN_NO 5702 CONFIDENCE standard compound; INTERNAL_ID 1061; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5702; ORIGINAL_PRECURSOR_SCAN_NO 5701 CONFIDENCE standard compound; INTERNAL_ID 1061; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5667; ORIGINAL_PRECURSOR_SCAN_NO 5666 CONFIDENCE standard compound; INTERNAL_ID 1061; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5682; ORIGINAL_PRECURSOR_SCAN_NO 5681 CONFIDENCE standard compound; INTERNAL_ID 1061; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5733; ORIGINAL_PRECURSOR_SCAN_NO 5731 CONFIDENCE standard compound; INTERNAL_ID 1061; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5758; ORIGINAL_PRECURSOR_SCAN_NO 5757
(+)-Quinic acid
The (+)-enantiomer of quinic acid.
Chorismic acid
The (3R,4R)-stereoisomer of 5-[(1-carboxyethenyl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid.
3-Dehydroquinic acid
A 4-oxo monocarboxylic acid derived from quinic acid by oxidation of the hydroxy group at position 3 to the corresponding keto group.
1-(2r)-2-ethylheptyl 2-(2s)-2-ethylheptyl phthalate
ethyl 4-hydroxy-3-[(2r)-2-hydroxy-3-methylbut-3-en-1-yl]benzoate
methyl 4-(acetyloxy)-3-hydroxycyclohex-1-ene-1-carboxylate
2,3,4-trihydroxypentyl 2,4-dihydroxy-6-methylbenzoate
1-(2r)-2-ethylundecyl 2-(2s)-2-ethylundecyl phthalate
n-(4-hydroxy-2-{[(10-methylundecyl)oxy]carbonyl}phenyl)ethanimidic acid
(3r,4s)-4-hydroxyoxolan-3-yl 2,4-dihydroxy-6-methylbenzoate
methyl 6-chloro-4,5-dihydroxy-3-[(3-methoxy-3-oxoprop-1-en-2-yl)oxy]cyclohex-1-ene-1-carboxylate
C12H15ClO7 (306.05062699999996)
methyl (3r,4r,5s,6r)-6-chloro-3,4,5-trihydroxycyclohex-1-ene-1-carboxylate
1-(2r)-2-ethyldecyl 2-(2s)-2-ethylundecyl phthalate
5-[(1-carboxyeth-1-en-1-yl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid
(2r,3r,4r)-2,3,4,5-tetrahydroxypentyl 4,6-dihydroxy-2,3-dimethylbenzoate
methyl (3r,4r,5r,6s)-6-chloro-3,4,5-trihydroxycyclohex-1-ene-1-carboxylate
methyl (3r,4r,5s,6s)-6-chloro-4,5-dihydroxy-3-[(3-methoxy-3-oxoprop-1-en-2-yl)oxy]cyclohex-1-ene-1-carboxylate
C12H15ClO7 (306.05062699999996)
methyl (3s,4s,5s,6s)-6-chloro-3,4-dihydroxy-5-{[(1s,4r,5r,6r)-4,5,6-trihydroxy-2-(methoxycarbonyl)cyclohex-2-en-1-yl]oxy}cyclohex-1-ene-1-carboxylate
methyl (3r,4r,5r,6s)-4,5,6-trihydroxy-3-[(3-methoxy-3-oxoprop-1-en-2-yl)oxy]cyclohex-1-ene-1-carboxylate
n-{4-hydroxy-2-[(undecyloxy)carbonyl]phenyl}ethanimidic acid
C20H31NO4 (349.22529660000004)
n-(4-hydroxy-2-{[(11-methyldodecyl)oxy]carbonyl}phenyl)ethanimidic acid
C22H35NO4 (377.25659500000006)
n-{2-hydroxy-5-[(undecyloxy)carbonyl]phenyl}ethanimidic acid
C20H31NO4 (349.22529660000004)
ethyl 4-hydroxy-3-(2-hydroxy-3-methylbut-3-en-1-yl)benzoate
2-(2,4-dihydroxy-6-methylbenzoyloxy)-3-hydroxybutanoic acid
(2e,7e)-tetradeca-2,7-dien-1-yl 4-amino-3-hydroxybenzoate
(2s,3s)-2,3,4-trihydroxybutyl 2,6-dihydroxy-4-methylbenzoate
(2s,3r)-2,3,4-trihydroxybutyl 2,4-dihydroxy-6-methylbenzoate
methyl 6-chloro-3,4,5-trihydroxycyclohex-1-ene-1-carboxylate
methyl 1,3,4,5-tetrahydroxycyclohexane-1-carboxylate
methyl 3-(3,7-dimethylocta-2,6-dien-1-yl)-4-methoxybenzoate
methyl (1r,4s,5s,6s)-5-hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-2-ene-2-carboxylate
methyl (3r,4s,5r)-3,4,5-trihydroxycyclohex-1-ene-1-carboxylate
methyl (3s,4s,5r,6s)-6-chloro-3,4,5-trihydroxycyclohex-1-ene-1-carboxylate
(2s,3r)-2-(2,4-dihydroxy-6-methylbenzoyloxy)-3-hydroxybutanoic acid
methyl 4,5-dihydroxy-3-[(3-methoxy-3-oxoprop-1-en-2-yl)oxy]cyclohex-1-ene-1-carboxylate
1-(3-hydroxy-2,2-dimethylpropyl) 2-(2-methylpropyl) phthalate
methyl (1s,3r,4s,5r)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate
methyl 4-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-3-methoxybenzoate
methyl (3s,4r,5s,6s)-6-chloro-3,4-dihydroxy-5-{[(1s,4s,5r,6s)-4,5,6-trihydroxy-2-(methoxycarbonyl)cyclohex-2-en-1-yl]oxy}cyclohex-1-ene-1-carboxylate
methyl (3s,4s,5s,6r)-3,4,5-trihydroxy-6-methoxycyclohex-1-ene-1-carboxylate
methyl 4-(3,7-dimethylocta-2,6-dien-1-yl)-3-methoxybenzoate
4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl 2-methylpropanoate
n-{5-[(decyloxy)carbonyl]-2-hydroxyphenyl}ethanimidic acid
C19H29NO4 (335.20964740000005)
methyl 6-chloro-3,4-dihydroxy-5-{[4,5,6-trihydroxy-2-(methoxycarbonyl)cyclohex-2-en-1-yl]oxy}cyclohex-1-ene-1-carboxylate
4-hydroxyoxolan-3-yl 2,4-dihydroxy-6-methylbenzoate
n-(4-hydroxy-2-{[(9-methyldecyl)oxy]carbonyl}phenyl)ethanimidic acid
C20H31NO4 (349.22529660000004)