| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation date | 2020-04-06 11:11:50 UTC |
|---|
| Update date | 2020-04-06 23:43:21 UTC |
|---|
| Primary ID | FDB111706 |
|---|
| Secondary Accession Numbers | Not Available |
|---|
| Chemical Information |
|---|
| FooDB Name | 4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate |
|---|
| Description | 4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. 4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate is an extremely weak basic (essentially neutral) compound (based on its pKa). These are fatty acids in which the chain bears an hydroxyl group. |
|---|
| CAS Number | Not Available |
|---|
| Structure | |
|---|
| Synonyms | |
|---|
| Predicted Properties | |
|---|
| Chemical Formula | C11H14O8S |
|---|
| IUPAC name | sulfo 5-(3,4-dihydroxyphenyl)-4-hydroxypentanoate |
|---|
| InChI Identifier | InChI=1S/C11H14O8S/c12-8(2-4-11(15)19-20(16,17)18)5-7-1-3-9(13)10(14)6-7/h1,3,6,8,12-14H,2,4-5H2,(H,16,17,18) |
|---|
| InChI Key | VVUTYASUIRQDDR-UHFFFAOYSA-N |
|---|
| Isomeric SMILES | OC(CCC(=O)OS(O)(=O)=O)CC1=CC(O)=C(O)C=C1 |
|---|
| Average Molecular Weight | 306.289 |
|---|
| Monoisotopic Molecular Weight | 306.040938114 |
|---|
| Classification |
|---|
| Description | Belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Benzenoids |
|---|
| Class | Phenols |
|---|
| Sub Class | Benzenediols |
|---|
| Direct Parent | Catechols |
|---|
| Alternative Parents | |
|---|
| Substituents | - Catechol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Monocyclic benzene moiety
- Sulfuric acid ester
- Sulfuric acid monoester
- Organic sulfuric acid or derivatives
- Carboxylic acid salt
- Secondary alcohol
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Alcohol
- Organooxygen compound
- Organic salt
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Organic oxygen compound
- Aromatic homomonocyclic compound
|
|---|
| Molecular Framework | Aromatic homomonocyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Ontology |
|---|
| Ontology | No ontology term |
|---|
| Physico-Chemical Properties |
|---|
| Physico-Chemical Properties - Experimental | |
|---|
| Spectra |
|---|
| Spectra | |
|---|
| EI-MS/GC-MS | | Type | Description | Splash Key | View |
|---|
| Predicted GC-MS | 4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-0910000000-101d5f1e95bc5a201487 | Spectrum | | Predicted GC-MS | 4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a4i-5222690000-523f6098c027e35593e8 | Spectrum | | Predicted GC-MS | 4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | 4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
|
|---|
| MS/MS | | Type | Description | Splash Key | View |
|---|
| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-059i-0391000000-2be55a1e053edfdc12b5 | 2017-10-06 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05a5-4940000000-b49ec0549704993fc1f0 | 2017-10-06 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-08mi-3900000000-bef5f90973333d7ec2a9 | 2017-10-06 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-1149000000-7a2bc350dd9944f6c9a8 | 2017-10-06 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-3592000000-70d5a1de71b8be7745b3 | 2017-10-06 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-9310000000-f2a480b021feb0054b48 | 2017-10-06 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0489000000-4fdf9ed48e8ec9d6b0ac | 2021-10-12 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05fr-1910000000-11e347480cd667d1e454 | 2021-10-12 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0abc-2910000000-eec2ea6503d288e4c210 | 2021-10-12 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0029000000-94a34a484f506ba39368 | 2021-10-12 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-9100000000-c1be62bd60af0b6b95ea | 2021-10-12 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-006t-8900000000-4b2e641da67980c19eaf | 2021-10-12 | View Spectrum |
|
|---|
| NMR | Not Available |
|---|
| External Links |
|---|
| ChemSpider ID | Not Available |
|---|
| ChEMBL ID | Not Available |
|---|
| KEGG Compound ID | Not Available |
|---|
| Pubchem Compound ID | Not Available |
|---|
| Pubchem Substance ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| Phenol-Explorer ID | Not Available |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | Not Available |
|---|
| CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
|---|
| EAFUS ID | Not Available |
|---|
| Dr. Duke ID | Not Available |
|---|
| BIGG ID | Not Available |
|---|
| KNApSAcK ID | Not Available |
|---|
| HET ID | Not Available |
|---|
| Food Biomarker Ontology | Not Available |
|---|
| VMH ID | Not Available |
|---|
| Flavornet ID | Not Available |
|---|
| GoodScent ID | Not Available |
|---|
| SuperScent ID | Not Available |
|---|
| Wikipedia ID | Not Available |
|---|
| Phenol-Explorer Metabolite ID | Not Available |
|---|
| Duplicate IDS | Not Available |
|---|
| Old DFC IDS | Not Available |
|---|
| Associated Foods |
|---|
|
| Biological Effects and Interactions |
|---|
| Health Effects / Bioactivities | Not Available |
|---|
| Enzymes | Not Available |
|---|
| Pathways | Not Available |
|---|
| Metabolism | Not Available |
|---|
| Biosynthesis | Not Available |
|---|
| Organoleptic Properties |
|---|
| Flavours | Not Available |
|---|
| Files |
|---|
| MSDS | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| General Reference | Not Available |
|---|
| Content Reference | |
|---|
