| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:05:08 UTC |
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| Update date | 2019-11-26 02:56:41 UTC |
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| Primary ID | FDB001845 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | trans-p-Coumaroyl beta-D-glucopyranoside |
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| Description | Trans-p-coumaroyl beta-d-glucopyranoside, also known as 1-O-(4-hydroxycinnamoyl)-beta-D-glucose or 1-O-(4-coumaroyl)-β-D-glucoside, is a member of the class of compounds known as hydroxycinnamic acid glycosides. Hydroxycinnamic acid glycosides are glycosylated hydoxycinnamic acids derivatives. Trans-p-coumaroyl beta-d-glucopyranoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Trans-p-coumaroyl beta-d-glucopyranoside can be found in tea, which makes trans-p-coumaroyl beta-d-glucopyranoside a potential biomarker for the consumption of this food product. |
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| CAS Number | 13080-39-2 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C15H18O8 |
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| IUPAC name | (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate |
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| InChI Identifier | InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1 |
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| InChI Key | DSNCQKUYZOSARM-QVLXMGEUSA-N |
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| Isomeric SMILES | OC[C@H]1O[C@@H](OC(=O)\C=C\C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O |
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| Average Molecular Weight | 326.2986 |
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| Monoisotopic Molecular Weight | 326.100167552 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as hydroxycinnamic acid glycosides. These are glycosylated hydoxycinnamic acids derivatives. |
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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 | Hydroxycinnamic acid glycosides |
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| Alternative Parents | |
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| Substituents | - Hydroxycinnamic acid glycoside
- O-cinnamoyl glycoside
- Coumaric acid ester
- Coumaric acid or derivatives
- Hexose monosaccharide
- Cinnamic acid ester
- Styrene
- 1-hydroxy-2-unsubstituted benzenoid
- Fatty acid ester
- Phenol
- Fatty acyl
- Benzenoid
- Oxane
- Monosaccharide
- Monocyclic benzene moiety
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Secondary alcohol
- Carboxylic acid ester
- Organoheterocyclic compound
- Oxacycle
- Polyol
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Acetal
- Primary alcohol
- Organic oxygen compound
- Alcohol
- Organic oxide
- Carbonyl group
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic heteromonocyclic 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 | Not Available |
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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-0902000000-c1d1ff3949ff38aaed4b | 2016-08-02 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00kb-0900000000-e4a0c0fc809a93114259 | 2016-08-02 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014j-4900000000-39d845d085a081120f28 | 2016-08-02 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0902000000-d505fe911b8d3da07208 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-1900000000-38fee86878d2ae9e415e | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01ow-7900000000-1b0cc7d2e39c0949e024 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004j-0709000000-d41db3a520e3f1ecd785 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014j-1920000000-973b71e0a2cbeb739508 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-6910000000-9a1374eebe7fe5e24442 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-02di-0914000000-08c8d8b64e346a337ae1 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-016r-2932000000-e7b92e9c5f2eef7360b4 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-1900000000-05863de8b811aaf4f698 | 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 | 605823 |
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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 | 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 | C00032376 |
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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 | — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
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