| Record Information |
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| Version | 1.0 |
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| Creation date | 2019-10-15 19:56:00 UTC |
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| Update date | 2019-10-15 19:56:00 UTC |
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| Primary ID | FDB093611 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 3-Hydroxybenzoic acid sulfate |
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| Description | 3-hydroxybenzoic acid-3-O-sulphate belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. 3-hydroxybenzoic acid-3-O-sulphate is an extremely strong acidic compound (based on its pKa). |
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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-Hydroxybenzoate-3-O-sulfate | Generator | | 3-Hydroxybenzoate-3-O-sulphate | Generator | | 3-Hydroxybenzoic acid-3-O-sulfuric acid | Generator | | 3-Hydroxybenzoic acid-3-O-sulphuric acid | Generator | | 3-(Sulfooxy)benzoate | Generator | | 3-(Sulphooxy)benzoate | Generator | | 3-(Sulphooxy)benzoic acid | Generator |
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| Predicted Properties | |
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| Chemical Formula | C7H6O6S |
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| IUPAC name | 3-(sulfooxy)benzoic acid |
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| InChI Identifier | InChI=1S/C7H6O6S/c8-7(9)5-2-1-3-6(4-5)13-14(10,11)12/h1-4H,(H,8,9)(H,10,11,12) |
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| InChI Key | MZYPOJMKJHCOQG-UHFFFAOYSA-N |
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| Isomeric SMILES | OC(=O)C1=CC(OS(O)(=O)=O)=CC=C1 |
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| Average Molecular Weight | 218.184 |
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| Monoisotopic Molecular Weight | 217.988508614 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Organic sulfuric acids and derivatives |
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| Sub Class | Arylsulfates |
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| Direct Parent | Phenylsulfates |
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| Alternative Parents | |
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| Substituents | - Phenylsulfate
- Benzoic acid or derivatives
- Benzoic acid
- Phenoxy compound
- Benzoyl
- Sulfuric acid ester
- Sulfate-ester
- Sulfuric acid monoester
- Monocyclic benzene moiety
- Benzenoid
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxide
- Organooxygen compound
- Organic oxygen compound
- Hydrocarbon derivative
- 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 Grains: Nuts and legumes: Fruits and vegetables: Fats and oils: Beverages: |
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| Physico-Chemical Properties |
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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-Hydroxybenzoic acid sulfate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00y0-2930000000-12f681c6a0646d416500 | Spectrum | | Predicted GC-MS | 3-Hydroxybenzoic acid sulfate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0fk9-7390000000-31144478a1ae8561a813 | Spectrum | | Predicted GC-MS | 3-Hydroxybenzoic 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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| MS/MS | LC-MS/MS Spectrum - 30V, Negative | splash10-0006-9300000000-b45d1fa0dc87331e808a | 2021-09-20 | View Spectrum | | MS/MS | LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0490000000-b5d083ada5f2b04b1020 | 2021-09-20 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0uxr-0290000000-56a388e40b7fa02394a9 | 2017-10-06 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0fk9-0960000000-adb7ea7901f64b607d24 | 2017-10-06 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03di-9200000000-6cc30570381034c6be98 | 2017-10-06 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0490000000-72571253054ef2548070 | 2017-10-06 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00rl-3920000000-656c01da2196f0ee96ff | 2017-10-06 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9300000000-ecb2bf40b90060f74751 | 2017-10-06 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014r-2980000000-354b562701d45e664d68 | 2021-10-12 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-1490000000-44a9a42070c5b5163305 | 2021-10-12 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0zmj-9700000000-2c13f8360d5cd2c8b4a5 | 2021-10-12 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00xr-0940000000-3898d847ae110f97f3af | 2021-10-12 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-0910000000-f4307dd0097c09e8db67 | 2021-10-12 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9400000000-5a23a06ee29f497ce759 | 2021-10-12 | 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:030325 |
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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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