| 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 | 2020-02-24 19:10:19 UTC |
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| Primary ID | FDB000257 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | p-Coumaroyl tartaric acid glucosidic ester |
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| Description | D-tartaric acid, also known as (-)-tartarate or (-)-(s,s)-tartaric acid, belongs to sugar acids and derivatives class of compounds. Those are compounds containing a saccharide unit which bears a carboxylic acid group. D-tartaric acid is soluble (in water) and a moderately acidic compound (based on its pKa). D-tartaric acid can be found in vinegar, which makes D-tartaric acid a potential biomarker for the consumption of this food product. Tartaric acid is a white crystalline organic acid that occurs naturally in many plants, most notably in grapes. Its salt, potassium bitartrate, commonly known as cream of tartar, develops naturally in the process of winemaking. It is commonly mixed with sodium bicarbonate and is sold as baking powder used as a leavening agent in food preparation. The acid itself is added to foods as an antioxidant and to impart its distinctive sour taste . |
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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 | C4H6O6 |
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| IUPAC name | (2S,3S)-2,3-dihydroxybutanedioic acid |
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| InChI Identifier | InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m0/s1 |
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| InChI Key | FEWJPZIEWOKRBE-LWMBPPNESA-N |
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| Isomeric SMILES | O[C@@H]([C@H](O)C(O)=O)C(O)=O |
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| Average Molecular Weight | 150.0868 |
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| Monoisotopic Molecular Weight | 150.016437924 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group. |
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| Kingdom | Organic compounds |
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| Super Class | Organic oxygen compounds |
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| Class | Organooxygen compounds |
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| Sub Class | Carbohydrates and carbohydrate conjugates |
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| Direct Parent | Sugar acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Beta-hydroxy acid
- Short-chain hydroxy acid
- Sugar acid
- Monosaccharide
- Hydroxy acid
- Dicarboxylic acid or derivatives
- Alpha-hydroxy acid
- Fatty acid
- Secondary alcohol
- 1,2-diol
- Carboxylic acid
- Carboxylic acid derivative
- Alcohol
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic compounds |
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| External Descriptors | |
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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 tartaric acid glucosidic ester, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00dl-9100000000-8bde7767994dfa024f04 | Spectrum | | Predicted GC-MS | p-Coumaroyl tartaric acid glucosidic ester, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-8029100000-283552abf9161a349136 | Spectrum | | Predicted GC-MS | p-Coumaroyl tartaric acid glucosidic ester, 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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| MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF , negative | splash10-000b-7900000000-726ac5a26ac0040576be | 2017-09-14 | View Spectrum | | MS/MS | LC-MS/MS Spectrum - 20V, Negative | splash10-0596-9000000000-698b74eb297da7ed080a | 2021-09-20 | View Spectrum | | MS/MS | LC-MS/MS Spectrum - 40V, Negative | splash10-0007-9000000000-e954c3d69ce9d53ebf7d | 2021-09-20 | View Spectrum | | MS/MS | LC-MS/MS Spectrum - 10V, Negative | splash10-000j-9400000000-80b5d59532138e72b995 | 2021-09-20 | View Spectrum | | MS/MS | LC-MS/MS Spectrum - 35V, Negative | splash10-0072-9600000000-9aade42ff2130e489743 | 2021-09-20 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-05bb-7900000000-146a1c7b189a7bbacda0 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-9500000000-f7af07684007cf14bdce | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9000000000-a8f5502da9e4d13e4144 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4s-4900000000-4b81a8a41abed679d134 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-9200000000-b73e0df104053da76268 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052f-9000000000-4d8ce26149e6d7a8763f | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0ue9-1900000000-6a73140cfa5a0c0234e3 | 2016-06-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-056r-9600000000-ca8758d1e65f5dbe35d9 | 2016-06-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a70-9100000000-1630b812321816f95d11 | 2016-06-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-05o0-3900000000-e52d00e2e7427df264f9 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05p9-9300000000-1e180faafcb2fce14102 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0bt9-9000000000-254ae2874ffc06d5337a | 2021-09-24 | 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 | 490 |
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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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