| Record Information |
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| Version | 1.0 |
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| Creation date | 2019-10-15 20:23:12 UTC |
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| Update date | 2019-10-15 20:23:13 UTC |
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| Primary ID | FDB093627 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 3,5-Dihydroxyphenylvaleric acid sulfate |
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| Description | 3,5-Dihydroxyphenylvaleric acid sulfate, also known as 5-[3-hydroxy-5-(sulfooxy)phenyl]pentanoate, belongs to the class of organic compounds known as sulfated fatty acids. These are fatty acids containing linked to a sulfate group linked to its tail. Based on a literature review very few articles have been published on 3,5-Dihydroxyphenylvaleric acid sulfate. |
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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 | C11H14O7S |
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| IUPAC name | 5-[3-hydroxy-5-(sulfooxy)phenyl]pentanoic acid |
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| InChI Identifier | InChI=1S/C11H14O7S/c12-9-5-8(3-1-2-4-11(13)14)6-10(7-9)18-19(15,16)17/h5-7,12H,1-4H2,(H,13,14)(H,15,16,17) |
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| InChI Key | GXGQOCNOANVHKV-UHFFFAOYSA-N |
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| Isomeric SMILES | OC(=O)CCCCC1=CC(O)=CC(OS(O)(=O)=O)=C1 |
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| Average Molecular Weight | 290.29 |
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| Monoisotopic Molecular Weight | 290.046023965 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as sulfated fatty acids. These are fatty acids containing linked to a sulfate group linked to its tail. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Fatty Acyls |
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| Sub Class | Fatty acids and conjugates |
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| Direct Parent | Sulfated fatty acids |
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| Alternative Parents | |
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| Substituents | - Phenylsulfate
- Sulfated fatty acid
- Arylsulfate
- Phenoxy compound
- Medium-chain fatty acid
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Hydroxy fatty acid
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Sulfuric acid monoester
- Sulfate-ester
- Sulfuric acid ester
- Organic sulfuric acid or derivatives
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Carboxylic acid
- Organic oxide
- Organooxygen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Carbonyl group
- 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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| Foods | Grains: |
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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 | 3,5-Dihydroxyphenylvaleric acid sulfate, 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, Positive | splash10-00di-0090000000-196136a2dc74be13d63d | 2019-02-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-006x-1690000000-5820d092b937fad2d078 | 2019-02-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001d-7910000000-fe790d4d1984466e7b15 | 2019-02-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0090000000-42f97e6062992984e924 | 2019-02-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-1490000000-10727317ab04e3128216 | 2019-02-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0536-9720000000-fda84f2cf2328e5907fd | 2019-02-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000x-0090000000-8e873abbdb382bac341a | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0j4u-0920000000-2a32d2f289d2fb851f69 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05mk-2900000000-f6ccd89073b82325ec64 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0090000000-36b28ab33a5115351c93 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000j-6090000000-1b29a2f1fc7a25815f47 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000t-9210000000-f89cc7ae6717a617b400 | 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 | 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 | Not Available |
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| HET ID | Not Available |
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| Food Biomarker Ontology | FOBI:08813 |
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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 | |
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