| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:04:47 UTC |
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| Update date | 2019-11-26 02:55:43 UTC |
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| Primary ID | FDB000990 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Mono-trans-p-coumaroylmesotartaric acid |
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| Description | Mono-trans-p-coumaroylmesotartaric acid belongs to the class of organic compounds known as coumaric acid esters. These are aromatic compounds containing an ester derivative of coumaric acid. Mono-trans-p-coumaroylmesotartaric acid is an extremely weak basic (essentially neutral) compound (based on its pKa). Mono-trans-p-coumaroylmesotartaric acid has been detected, but not quantified in, green vegetables and spinachs. This could make mono-trans-p-coumaroylmesotartaric acid a potential biomarker for the consumption of these foods. |
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| CAS Number | 27174-06-7 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| Not Available | Not Available |
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| Predicted Properties | |
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| Chemical Formula | C13H12O8 |
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| IUPAC name | 2-hydroxy-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}butanedioic acid |
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| InChI Identifier | InChI=1S/C13H12O8/c14-8-4-1-7(2-5-8)3-6-9(15)21-11(13(19)20)10(16)12(17)18/h1-6,10-11,14,16H,(H,17,18)(H,19,20)/b6-3+ |
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| InChI Key | INYJZRKTYXTZHP-ZZXKWVIFSA-N |
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| Isomeric SMILES | [H]\C(=C(\[H])C1=CC=C(O)C=C1)C(=O)OC(C(O)C(O)=O)C(O)=O |
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| Average Molecular Weight | 296.2296 |
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| Monoisotopic Molecular Weight | 296.05321736 |
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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
- Fatty acid ester
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Sugar acid
- Beta-hydroxy acid
- Hydroxy acid
- Monocyclic benzene moiety
- Alpha-hydroxy acid
- Monosaccharide
- Fatty acyl
- Benzenoid
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Carboxylic acid ester
- Secondary alcohol
- Carboxylic acid
- Carboxylic acid derivative
- Alcohol
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- 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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| Ontology | No ontology term |
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| Physico-Chemical Properties - Experimental |
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| Physico-Chemical Properties - Experimental | | Property | Value | Reference |
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| Physical state | Not Available | |
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| Physical Description | Not Available | |
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| Mass Composition | C 52.71%; H 4.08%; O 43.21% | DFC |
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| Melting Point | Mp 198-200° dec. | DFC |
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| Boiling Point | Not Available | |
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| Experimental Water Solubility | Not Available | |
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| Experimental logP | Not Available | |
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| Experimental pKa | Not Available | |
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| Isoelectric point | Not Available | |
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| Charge | Not Available | |
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| Optical Rotation | Not Available | |
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| Spectroscopic UV Data | Not Available | |
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| Density | Not Available | |
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| Refractive Index | Not Available | |
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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 | Mono-trans-p-coumaroylmesotartaric acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-002g-8940000000-a9240a4aa43facebedcd | 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 | splash10-002b-0790000000-783fd770de89781d273d | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0032-2950000000-34cbeff6fa8a7110d0ce | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00oa-4900000000-aeb2dc4aefee4b50670d | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0f6t-2690000000-b5c8d3a07aa9ed38ebf7 | 2016-08-04 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03ej-3940000000-a1799c7a99ba6feb7dd8 | 2016-08-04 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-002b-3910000000-2e0c2fa4d35ecac5a1b1 | 2016-08-04 | 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 | 5468482 |
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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 | Not Available |
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| CRC / DFC (Dictionary of Food Compounds) ID | BTJ82-E:BOS42-C |
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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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| Food | Content Range | Average | Reference |
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| Food | | | Reference |
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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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