| Record Information |
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| Version | 1.0 |
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| Creation date | 2019-10-15 20:20:14 UTC |
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| Update date | 2019-10-15 20:20:17 UTC |
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| Primary ID | FDB093619 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 3,4-Dihydroxyphenylvaleric acid 4 sulfate |
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| Description | 3,4-Dihydroxyphenylvaleric acid 4 sulfate, also known as 5-[3-hydroxy-4-(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 3,4-Dihydroxyphenylvaleric acid 4 sulfate. |
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| CAS Number | Not Available |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| 3,4-Dihydroxyphenylvalerate 4 sulfate | Generator | | 3,4-Dihydroxyphenylvalerate 4 sulphate | Generator | | 3,4-Dihydroxyphenylvaleric acid 4 sulfuric acid | Generator | | 3,4-Dihydroxyphenylvaleric acid 4 sulphuric acid | Generator | | 5-[3-Hydroxy-4-(sulfooxy)phenyl]pentanoate | HMDB | | 5-[3-Hydroxy-4-(sulphooxy)phenyl]pentanoate | HMDB | | 5-[3-Hydroxy-4-(sulphooxy)phenyl]pentanoic acid | HMDB |
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| Predicted Properties | |
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| Chemical Formula | C11H14O7S |
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| IUPAC name | 5-[3-hydroxy-4-(sulfooxy)phenyl]pentanoic acid |
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| InChI Identifier | InChI=1S/C11H14O7S/c12-9-7-8(3-1-2-4-11(13)14)5-6-10(9)18-19(15,16)17/h5-7,12H,1-4H2,(H,13,14)(H,15,16,17) |
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| InChI Key | CABZBRSEXWBGOQ-UHFFFAOYSA-N |
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| Isomeric SMILES | OC(=O)CCCCC1=CC(O)=C(OS(O)(=O)=O)C=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 | - Sulfated fatty acid
- Phenylsulfate
- Arylsulfate
- Phenoxy compound
- Medium-chain fatty acid
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Hydroxy fatty acid
- Benzenoid
- Sulfuric acid ester
- Sulfate-ester
- Sulfuric acid monoester
- Monocyclic benzene moiety
- Organic sulfuric acid or derivatives
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- 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 | Cocoa and cocoa products Nuts and legumes: Fruits and vegetables: Beverages: |
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| Physico-Chemical Properties - Experimental |
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| Physico-Chemical Properties - Experimental | | Property | Value | Reference |
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| Physical state | Not Available | |
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| Physical Description | Not Available | |
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| Mass Composition | Not Available | |
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| Melting Point | Not Available | |
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| Boiling Point | Not Available | |
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| Experimental Water Solubility | Not Available | |
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| Experimental logP | Not Available | |
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| Experimental pKa | Not Available | |
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| Isoelectric point | Not Available | |
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| Charge | Not Available | |
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| Optical Rotation | Not Available | |
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| Spectroscopic UV Data | Not Available | |
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| Density | Not Available | |
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| Refractive Index | Not Available | |
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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 | 3,4-Dihydroxyphenylvaleric acid 4 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 | splash10-006x-0190000000-b5cb9617089750f038ec | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0lxw-0910000000-0532f3a8a126c3e6a81e | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0002-0900000000-a874d8343fa446846d68 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0090000000-7101d8b5b38759946620 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000j-4090000000-1a0ad3dc39c36c470e8d | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-9000000000-a7dc86bacf35b2f71d70 | 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 | 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:08810 |
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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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| Food | Content Range | Average | Reference |
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| Food | | | Reference |
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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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