Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-27 01:34:46 UTC |
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Update Date | 2016-11-09 01:22:30 UTC |
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Accession Number | CHEM041584 |
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Identification |
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Common Name | cis-Resveratrol 4'-sulfate |
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Class | Small Molecule |
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Description | cis-Resveratrol 4'-sulfate is a polyphenol metabolite detected in biological fluids (PMID: 20428313). |
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Contaminant Sources | - FooDB Chemicals
- HMDB Contaminants - Urine
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Contaminant Type | Not Available |
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Chemical Structure | |
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Synonyms | Value | Source |
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cis-Resveratrol 4'-sulfuric acid | Generator | cis-Resveratrol 4'-sulphate | Generator | cis-Resveratrol 4'-sulphuric acid | Generator | {4-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl}oxidanesulfonate | HMDB | {4-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl}oxidanesulphonate | HMDB | {4-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl}oxidanesulphonic acid | HMDB |
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Chemical Formula | C14H12O6S |
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Average Molecular Mass | 308.306 g/mol |
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Monoisotopic Mass | 308.035 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | {4-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl}oxidanesulfonic acid |
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Traditional Name | {4-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl}oxidanesulfonic acid |
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SMILES | OC1=CC(\C=C/C2=CC=C(OS(O)(=O)=O)C=C2)=CC(O)=C1 |
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InChI Identifier | InChI=1S/C14H12O6S/c15-12-7-11(8-13(16)9-12)2-1-10-3-5-14(6-4-10)20-21(17,18)19/h1-9,15-16H,(H,17,18,19)/b2-1- |
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InChI Key | KOTTWDFKZULRPN-UPHRSURJSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Stilbenes |
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Sub Class | Not Available |
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Direct Parent | Stilbenes |
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Alternative Parents | |
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Substituents | - Stilbene
- Phenylsulfate
- Arylsulfate
- Phenoxy compound
- Resorcinol
- Styrene
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Sulfuric acid ester
- Sulfuric acid monoester
- Sulfate-ester
- Organic sulfuric acid or derivatives
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | Not Available |
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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Not Available |
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Cellular Locations | Not Available |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | Not Available |
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Biological Roles | Not Available |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Not Available |
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Appearance | Not Available |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-004i-0591000000-a3e240c4db1beff2736f | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive | splash10-00di-6009400000-e650440a9f010a2fe251 | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0129000000-1df5826c673ce3bc762d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-06vl-0391000000-4237938c77636500221d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03kj-4910000000-1ce17af93980065572cc | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0019000000-db2083edcf874f6c5c37 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-056r-0093000000-cbd81cff6fdf06faf980 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-057j-3690000000-54de6125e6797baaca5a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0009000000-67937b4a5be1e07937ce | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-054o-0192000000-19787d5e3640cd18e218 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-005a-0920000000-cbb7751c6cb913216149 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0009000000-7d00b2c608a324ecaddf | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-0009000000-3629bb025c442fa080cf | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0ab9-5879000000-f0821b98e41a63cf2b15 | Spectrum |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Not Available |
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Metabolism | Not Available |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | Not Available |
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Uses/Sources | Not Available |
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Minimum Risk Level | Not Available |
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Health Effects | Not Available |
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Symptoms | Not Available |
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Treatment | Not Available |
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Concentrations |
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| Not Available |
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External Links |
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DrugBank ID | Not Available |
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HMDB ID | HMDB0041714 |
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FooDB ID | FDB029880 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | Not Available |
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BiGG ID | Not Available |
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BioCyc ID | Not Available |
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METLIN ID | Not Available |
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PDB ID | Not Available |
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Wikipedia Link | Not Available |
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Chemspider ID | 30777611 |
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ChEBI ID | Not Available |
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PubChem Compound ID | 97107241 |
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Kegg Compound ID | Not Available |
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YMDB ID | Not Available |
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ECMDB ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | Not Available |
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General References | 1. Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. |
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