Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-27 01:36:29 UTC |
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Update Date | 2016-11-09 01:22:31 UTC |
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Accession Number | CHEM041652 |
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Identification |
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Common Name | trans-Resveratrol 3,5-disulfate |
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Class | Small Molecule |
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Description | trans-Resveratrol 3,5-disulfate 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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trans-Resveratrol 3,5-disulfuric acid | Generator | trans-Resveratrol 3,5-disulphate | Generator | trans-Resveratrol 3,5-disulphuric acid | Generator | {3-[(e)-2-(4-hydroxyphenyl)ethenyl]-5-(sulfooxy)phenyl}oxidanesulfonate | HMDB | {3-[(e)-2-(4-hydroxyphenyl)ethenyl]-5-(sulphooxy)phenyl}oxidanesulphonate | HMDB | {3-[(e)-2-(4-hydroxyphenyl)ethenyl]-5-(sulphooxy)phenyl}oxidanesulphonic acid | HMDB |
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Chemical Formula | C14H12O9S2 |
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Average Molecular Mass | 388.370 g/mol |
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Monoisotopic Mass | 387.992 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | {3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-(sulfooxy)phenyl}oxidanesulfonic acid |
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Traditional Name | {3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-(sulfooxy)phenyl}oxidanesulfonic acid |
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SMILES | OC1=CC=C(\C=C\C2=CC(OS(O)(=O)=O)=CC(OS(O)(=O)=O)=C2)C=C1 |
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InChI Identifier | InChI=1S/C14H12O9S2/c15-12-5-3-10(4-6-12)1-2-11-7-13(22-24(16,17)18)9-14(8-11)23-25(19,20)21/h1-9,15H,(H,16,17,18)(H,19,20,21)/b2-1+ |
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InChI Key | AUJFEUYHBMJMOQ-OWOJBTEDSA-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
- Styrene
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- Sulfuric acid ester
- Sulfate-ester
- Sulfuric acid monoester
- Monocyclic benzene moiety
- Benzenoid
- Organic sulfuric acid or derivatives
- Organic oxide
- Organic oxygen compound
- Organooxygen 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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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 | splash10-0a4i-1179000000-8ee2122e0f37f299cab8 | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive | splash10-00g1-5009400000-edffa330d04ac8486234 | 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 | splash10-000i-0119000000-265778147c17ff63e5e0 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4l-0697000000-ce5430ff6716f692af9e | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a7i-3910000000-0b45669f9e2879edd9c8 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0009000000-63a6fa8675bd6e108afb | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4r-0039000000-6035438b3a7f2871455c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0059-5091000000-29eb4da302d00368b6f6 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-052r-0009000000-63b365a60b3c84aba3e9 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-0090000000-64789a275580f13ac6a8 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-054o-0490000000-3c75a8974be47da643ad | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0009000000-4b720e962eaf33585c05 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0009000000-02b957ebbb476c4a257a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000w-9702000000-96b23820a41e12d4de4f | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | 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 | HMDB0041781 |
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FooDB ID | FDB029954 |
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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 | 22547275 |
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ChEBI ID | Not Available |
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PubChem Compound ID | 29986831 |
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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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