Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:09:23 UTC |
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Update date | 2019-11-26 03:04:21 UTC |
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Primary ID | FDB010942 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 2-O-p-Coumaroyltartronic acid |
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Description | 2-O-p-Coumaroyltartronic acid belongs to the class of organic compounds known as coumaric acid esters. These are aromatic compounds containing an ester derivative of coumaric acid. 2-O-p-Coumaroyltartronic acid has been detected, but not quantified in, pulses. This could make 2-O-p-coumaroyltartronic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-O-p-Coumaroyltartronic acid. |
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CAS Number | 95519-23-6 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C12H10O7 |
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IUPAC name | 2-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}propanedioic acid |
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InChI Identifier | InChI=1S/C12H10O7/c13-8-4-1-7(2-5-8)3-6-9(14)19-10(11(15)16)12(17)18/h1-6,10,13H,(H,15,16)(H,17,18)/b6-3+ |
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InChI Key | RWROLZXFRYSDLG-ZZXKWVIFSA-N |
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Isomeric SMILES | OC(=O)C(OC(=O)\C=C\C1=CC=C(O)C=C1)C(O)=O |
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Average Molecular Weight | 266.2036 |
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Monoisotopic Molecular Weight | 266.042652674 |
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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
- Tricarboxylic acid or derivatives
- Styrene
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Fatty acid ester
- Benzenoid
- Fatty acyl
- 1,3-dicarbonyl compound
- Monocyclic benzene moiety
- Monosaccharide
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Organooxygen compound
- 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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Disposition | Route of exposure: Source: Biological location: |
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Role | Biological role: |
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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 | 2-O-p-Coumaroyltartronic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0002-1900000000-ad9c52b777ca3198644a | Spectrum | Predicted GC-MS | 2-O-p-Coumaroyltartronic acid, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-014i-9670200000-3132d3d8bf2f3bbb014d | Spectrum | Predicted GC-MS | 2-O-p-Coumaroyltartronic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | 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 | splash10-00kb-0590000000-9a62753273f2e13c3ec9 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-006t-0920000000-a3bcb41622882439b4d8 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0gi0-3900000000-07a80c76e1ca5d4490fc | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0390000000-a8bf66aadfa3b3f89fb6 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-2950000000-3cdd899decd9c67d7acb | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00fs-7910000000-3fa0374402103177f565 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0690000000-de7da38fa0f3a162caa1 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-5920000000-1761c47299ee882b3fb4 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-1900000000-470b2083433051eb8eb8 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0910000000-61e837f43835fe5947b6 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00kb-0900000000-2d66a894946502ce95da | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-4900000000-ef82e1eb8a8f24f63362 | 2021-09-23 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 30776963 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 24189734 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB32956 |
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CRC / DFC (Dictionary of Food Compounds) ID | JJM09-U:FWO07-X |
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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 | |
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