Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:04:30 UTC |
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Update date | 2019-11-26 02:54:37 UTC |
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Primary ID | FDB000290 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | p-Coumaroyl glycolic acid |
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Description | P-coumaroyl glycolic acid is a member of the class of compounds known as coumaric acid esters. Coumaric acid esters are aromatic compounds containing an ester derivative of coumaric acid. P-coumaroyl glycolic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). P-coumaroyl glycolic acid can be found in lentils, which makes P-coumaroyl glycolic acid a potential biomarker for the consumption of this food product. |
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CAS Number | Not Available |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C11H10O5 |
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IUPAC name | 2-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}acetic acid |
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InChI Identifier | InChI=1S/C11H10O5/c12-9-4-1-8(2-5-9)3-6-11(15)16-7-10(13)14/h1-6,12H,7H2,(H,13,14)/b6-3+ |
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InChI Key | RMPWEBYRPJQKNT-ZZXKWVIFSA-N |
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Isomeric SMILES | OC(=O)COC(=O)\C=C\C1=CC=C(O)C=C1 |
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Average Molecular Weight | 222.1941 |
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Monoisotopic Molecular Weight | 222.05282343 |
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Classification |
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Description | Belongs to the class of organic compounds known as coumaric acid esters. These are aromatic compounds containing an ester derivative of coumaric acid. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Cinnamic acids and derivatives |
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Sub Class | Hydroxycinnamic acids and derivatives |
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Direct Parent | Coumaric acid esters |
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Alternative Parents | |
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Substituents | - Coumaric acid ester
- Coumaric acid or derivatives
- Cinnamic acid ester
- Styrene
- 1-hydroxy-2-unsubstituted benzenoid
- Fatty acid ester
- Phenol
- Monocyclic benzene moiety
- Dicarboxylic acid or derivatives
- Fatty acyl
- Benzenoid
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Carboxylic acid
- Carboxylic acid derivative
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Ontology | No ontology term |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | p-Coumaroyl glycolic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0002-2900000000-191ef144359006a6a923 | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-1490000000-9551d513ba17c6ef40ad | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-2930000000-73930f42508179ef582a | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014j-6900000000-007ced050f9712ae375b | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00dj-1790000000-17b865e5d38deeeb8fd0 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0092-3930000000-01d5573e8b72d1106bd4 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-5900000000-85535946cd8c757d9fbd | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0910000000-ffc9eb8d4003932f7286 | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00kb-1900000000-735447454fb30a73b770 | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-016u-9600000000-df181b6b69a60a0eb91e | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0910000000-e0f88b2ea8751ecc424a | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-1900000000-bdb5244c03c04b215d71 | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-2900000000-8624cd560522f0cebc8b | 2021-10-21 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | Not Available |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | 540 |
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DrugBank ID | Not Available |
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HMDB ID | Not Available |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | — Rothwell JA, Pérez-Jiménez J, Neveu V, Medina-Ramon A, M'Hiri N, Garcia Lobato P, Manach C, Knox K, Eisner R, Wishart D, Scalbert A. (2013) Phenol-Explorer 3.0: a major update of the Phenol-Explorer database to incorporate data on the effects of food processing on polyphenol content. Database, 10.1093/database/bat070.
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