Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 03:42:29 UTC |
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Update Date | 2022-03-07 02:57:12 UTC |
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HMDB ID | HMDB0041781 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | trans-Resveratrol 3,5-disulfate |
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Description | trans-Resveratrol 3,5-disulfate 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. Based on a literature review very few articles have been published on trans-Resveratrol 3,5-disulfate. |
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Structure | OC1=CC=C(\C=C\C2=CC(OS(O)(=O)=O)=CC(OS(O)(=O)=O)=C2)C=C1 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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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 Weight | 388.37 |
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Monoisotopic Molecular Weight | 387.992273362 |
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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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CAS Registry Number | Not Available |
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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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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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trans-Resveratrol 3,5-disulfate,1TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(/C=C/C2=CC(OS(=O)(=O)O)=CC(OS(=O)(=O)O)=C2)C=C1 | 3553.8 | Semi standard non polar | 33892256 | trans-Resveratrol 3,5-disulfate,1TMS,isomer #2 | C[Si](C)(C)OS(=O)(=O)OC1=CC(/C=C/C2=CC=C(O)C=C2)=CC(OS(=O)(=O)O)=C1 | 3586.3 | Semi standard non polar | 33892256 | trans-Resveratrol 3,5-disulfate,2TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(/C=C/C2=CC(OS(=O)(=O)O)=CC(OS(=O)(=O)O[Si](C)(C)C)=C2)C=C1 | 3538.7 | Semi standard non polar | 33892256 | trans-Resveratrol 3,5-disulfate,2TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(/C=C/C2=CC(OS(=O)(=O)O)=CC(OS(=O)(=O)O[Si](C)(C)C)=C2)C=C1 | 3412.0 | Standard non polar | 33892256 | trans-Resveratrol 3,5-disulfate,2TMS,isomer #2 | C[Si](C)(C)OS(=O)(=O)OC1=CC(/C=C/C2=CC=C(O)C=C2)=CC(OS(=O)(=O)O[Si](C)(C)C)=C1 | 3511.9 | Semi standard non polar | 33892256 | trans-Resveratrol 3,5-disulfate,2TMS,isomer #2 | C[Si](C)(C)OS(=O)(=O)OC1=CC(/C=C/C2=CC=C(O)C=C2)=CC(OS(=O)(=O)O[Si](C)(C)C)=C1 | 3384.1 | Standard non polar | 33892256 | trans-Resveratrol 3,5-disulfate,3TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(/C=C/C2=CC(OS(=O)(=O)O[Si](C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C)=C2)C=C1 | 3479.4 | Semi standard non polar | 33892256 | trans-Resveratrol 3,5-disulfate,3TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(/C=C/C2=CC(OS(=O)(=O)O[Si](C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C)=C2)C=C1 | 3495.3 | Standard non polar | 33892256 | trans-Resveratrol 3,5-disulfate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C2=CC(OS(=O)(=O)O)=CC(OS(=O)(=O)O)=C2)C=C1 | 3859.7 | Semi standard non polar | 33892256 | trans-Resveratrol 3,5-disulfate,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC(/C=C/C2=CC=C(O)C=C2)=CC(OS(=O)(=O)O)=C1 | 3836.7 | Semi standard non polar | 33892256 | trans-Resveratrol 3,5-disulfate,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C2=CC(OS(=O)(=O)O)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C2)C=C1 | 4067.2 | Semi standard non polar | 33892256 | trans-Resveratrol 3,5-disulfate,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C2=CC(OS(=O)(=O)O)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C2)C=C1 | 3926.5 | Standard non polar | 33892256 | trans-Resveratrol 3,5-disulfate,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC(/C=C/C2=CC=C(O)C=C2)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1 | 4022.3 | Semi standard non polar | 33892256 | trans-Resveratrol 3,5-disulfate,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC(/C=C/C2=CC=C(O)C=C2)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1 | 3911.2 | Standard non polar | 33892256 | trans-Resveratrol 3,5-disulfate,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C2=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C2)C=C1 | 4212.4 | Semi standard non polar | 33892256 | trans-Resveratrol 3,5-disulfate,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C2=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C2)C=C1 | 4293.0 | Standard non polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - trans-Resveratrol 3,5-disulfate GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-1179000000-8ee2122e0f37f299cab8 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - trans-Resveratrol 3,5-disulfate GC-MS (1 TMS) - 70eV, Positive | splash10-00g1-5009400000-edffa330d04ac8486234 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - trans-Resveratrol 3,5-disulfate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - trans-Resveratrol 3,5-disulfate 10V, Positive-QTOF | splash10-000i-0119000000-265778147c17ff63e5e0 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - trans-Resveratrol 3,5-disulfate 20V, Positive-QTOF | splash10-0a4l-0697000000-ce5430ff6716f692af9e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - trans-Resveratrol 3,5-disulfate 40V, Positive-QTOF | splash10-0a7i-3910000000-0b45669f9e2879edd9c8 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - trans-Resveratrol 3,5-disulfate 10V, Negative-QTOF | splash10-000i-0009000000-63a6fa8675bd6e108afb | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - trans-Resveratrol 3,5-disulfate 20V, Negative-QTOF | splash10-0a4r-0039000000-6035438b3a7f2871455c | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - trans-Resveratrol 3,5-disulfate 40V, Negative-QTOF | splash10-0059-5091000000-29eb4da302d00368b6f6 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - trans-Resveratrol 3,5-disulfate 10V, Positive-QTOF | splash10-052r-0009000000-63b365a60b3c84aba3e9 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - trans-Resveratrol 3,5-disulfate 20V, Positive-QTOF | splash10-004i-0090000000-64789a275580f13ac6a8 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - trans-Resveratrol 3,5-disulfate 40V, Positive-QTOF | splash10-054o-0490000000-3c75a8974be47da643ad | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - trans-Resveratrol 3,5-disulfate 10V, Negative-QTOF | splash10-000i-0009000000-4b720e962eaf33585c05 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - trans-Resveratrol 3,5-disulfate 20V, Negative-QTOF | splash10-000i-0009000000-02b957ebbb476c4a257a | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - trans-Resveratrol 3,5-disulfate 40V, Negative-QTOF | splash10-000w-9702000000-96b23820a41e12d4de4f | 2021-09-25 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
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