| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:05:29 UTC |
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| Update date | 2020-02-24 19:10:56 UTC |
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| Primary ID | FDB002699 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 3-(2,3-Dihydroxyphenyl)-2-propenoic acid |
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| Description | (2e)-3-(2,3-dihydroxyphenyl)prop-2-enoic acid, also known as trans-2,3-dihydroxycinnamate or (2e)-3-(2,3-dihydroxyphenyl)acrylate, is a member of the class of compounds known as hydroxycinnamic acids. Hydroxycinnamic acids are compounds containing an cinnamic acid where the benzene ring is hydroxylated (2e)-3-(2,3-dihydroxyphenyl)prop-2-enoic acid is slightly soluble (in water) and a weakly acidic compound (based on its pKa). (2e)-3-(2,3-dihydroxyphenyl)prop-2-enoic acid exists in all living organisms, ranging from bacteria to humans. |
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| CAS Number | 31082-90-3 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C9H8O4 |
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| IUPAC name | 3-(2,3-dihydroxyphenyl)prop-2-enoic acid |
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| InChI Identifier | InChI=1S/C9H8O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,10,13H,(H,11,12) |
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| InChI Key | SIUKXCMDYPYCLH-UHFFFAOYSA-N |
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| Isomeric SMILES | OC(=O)C=CC1=C(O)C(O)=CC=C1 |
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| Average Molecular Weight | 180.1574 |
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| Monoisotopic Molecular Weight | 180.042258744 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as hydroxycinnamic acids. Hydroxycinnamic acids are compounds containing an cinnamic acid where the benzene ring is hydroxylated. |
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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 acids |
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| Alternative Parents | |
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| Substituents | - Cinnamic acid
- Coumaric acid or derivatives
- Hydroxycinnamic acid
- Catechol
- Styrene
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Organic oxide
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic compounds |
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| External Descriptors | |
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| Ontology |
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| Disposition | Source: Biological location: |
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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 | 3-(2,3-Dihydroxyphenyl)-2-propenoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-001r-0900000000-5750614cca6786ac5b1f | Spectrum | | Predicted GC-MS | 3-(2,3-Dihydroxyphenyl)-2-propenoic acid, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00e9-5149000000-c43f9e3eea6dc7cf478f | Spectrum | | Predicted GC-MS | 3-(2,3-Dihydroxyphenyl)-2-propenoic 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, Negative | splash10-004i-0900000000-f9ba26903c27c6fb0a5d | 2015-09-15 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01ti-0900000000-69b5bceb0e88f63a7bd7 | 2015-09-15 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-3900000000-e47dd58a9a230a9fb78b | 2015-09-15 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-002r-0900000000-a54c94dd8b9d66011f76 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0900000000-ff2fcba215fea0578e7c | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-3900000000-f8420acef19e9f5414db | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-0900000000-44b9a48999fe377a9299 | 2015-09-15 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03dr-1900000000-20778098331cd15e948e | 2015-09-15 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-056r-9700000000-6ae51d6153dca13a0a94 | 2015-09-15 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-01q9-0900000000-a484b6b259791cb239c4 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00kr-0900000000-8b407247a3c3a5ca7e46 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0fb9-9500000000-fe57620236acad0cd5a0 | 2021-09-23 | 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 | 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 | CND06-B:CND06-B |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | 2,3-DIHYDROXYCINNAMIC-ACID |
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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 | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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