Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2019-10-08 19:28:03 UTC |
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Update Date | 2022-03-07 03:18:18 UTC |
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HMDB ID | HMDB0240502 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Dihydroresveratrol 4'-sulfate |
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Description | Dihydroresveratrol 4'-sulfate 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 Dihydroresveratrol 4'-sulfate. |
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Structure | OC1=CC(CCC2=CC=C(OS(O)(=O)=O)C=C2)=CC(O)=C1 InChI=1S/C14H14O6S/c15-12-7-11(8-13(16)9-12)2-1-10-3-5-14(6-4-10)20-21(17,18)19/h3-9,15-16H,1-2H2,(H,17,18,19) |
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Synonyms | Value | Source |
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Dihydroresveratrol 4'-sulfuric acid | Generator | Dihydroresveratrol 4'-sulphate | Generator | Dihydroresveratrol 4'-sulphuric acid | Generator |
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Chemical Formula | C14H14O6S |
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Average Molecular Weight | 310.32 |
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Monoisotopic Molecular Weight | 310.051109345 |
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IUPAC Name | {4-[2-(3,5-dihydroxyphenyl)ethyl]phenyl}oxidanesulfonic acid |
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Traditional Name | {4-[2-(3,5-dihydroxyphenyl)ethyl]phenyl}oxidanesulfonic acid |
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CAS Registry Number | Not Available |
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SMILES | OC1=CC(CCC2=CC=C(OS(O)(=O)=O)C=C2)=CC(O)=C1 |
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InChI Identifier | InChI=1S/C14H14O6S/c15-12-7-11(8-13(16)9-12)2-1-10-3-5-14(6-4-10)20-21(17,18)19/h3-9,15-16H,1-2H2,(H,17,18,19) |
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InChI Key | VPKVLRCNQRSXLW-UHFFFAOYSA-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
- Phenol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Sulfuric acid ester
- Sulfate-ester
- Sulfuric acid monoester
- Monocyclic benzene moiety
- Benzenoid
- Organic sulfuric acid or derivatives
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- 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 | Not Available |
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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 | | Show more...
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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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Dihydroresveratrol 4'-sulfate,1TMS,isomer #1 | C[Si](C)(C)OC1=CC(O)=CC(CCC2=CC=C(OS(=O)(=O)O)C=C2)=C1 | 2914.5 | Semi standard non polar | 33892256 | Dihydroresveratrol 4'-sulfate,1TMS,isomer #2 | C[Si](C)(C)OS(=O)(=O)OC1=CC=C(CCC2=CC(O)=CC(O)=C2)C=C1 | 2964.5 | Semi standard non polar | 33892256 | Dihydroresveratrol 4'-sulfate,2TMS,isomer #1 | C[Si](C)(C)OC1=CC(CCC2=CC=C(OS(=O)(=O)O)C=C2)=CC(O[Si](C)(C)C)=C1 | 2835.5 | Semi standard non polar | 33892256 | Dihydroresveratrol 4'-sulfate,2TMS,isomer #2 | C[Si](C)(C)OC1=CC(O)=CC(CCC2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C2)=C1 | 2889.6 | Semi standard non polar | 33892256 | Dihydroresveratrol 4'-sulfate,3TMS,isomer #1 | C[Si](C)(C)OC1=CC(CCC2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C2)=CC(O[Si](C)(C)C)=C1 | 2832.3 | Semi standard non polar | 33892256 | Dihydroresveratrol 4'-sulfate,3TMS,isomer #1 | C[Si](C)(C)OC1=CC(CCC2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C2)=CC(O[Si](C)(C)C)=C1 | 2798.1 | Standard non polar | 33892256 | Dihydroresveratrol 4'-sulfate,3TMS,isomer #1 | C[Si](C)(C)OC1=CC(CCC2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C2)=CC(O[Si](C)(C)C)=C1 | 3300.8 | Standard polar | 33892256 | Dihydroresveratrol 4'-sulfate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(CCC2=CC=C(OS(=O)(=O)O)C=C2)=C1 | 3187.0 | Semi standard non polar | 33892256 | Dihydroresveratrol 4'-sulfate,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(CCC2=CC(O)=CC(O)=C2)C=C1 | 3237.9 | Semi standard non polar | 33892256 | Dihydroresveratrol 4'-sulfate,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC(CCC2=CC=C(OS(=O)(=O)O)C=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1 | 3415.3 | Semi standard non polar | 33892256 | Dihydroresveratrol 4'-sulfate,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(CCC2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2)=C1 | 3383.2 | Semi standard non polar | 33892256 | Dihydroresveratrol 4'-sulfate,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC(CCC2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1 | 3581.9 | Semi standard non polar | 33892256 | Dihydroresveratrol 4'-sulfate,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC(CCC2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1 | 3551.6 | Standard non polar | 33892256 | Dihydroresveratrol 4'-sulfate,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC(CCC2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1 | 3459.4 | Standard polar | 33892256 |
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