Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2019-10-11 15:25:00 UTC |
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Update Date | 2022-03-07 03:18:18 UTC |
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HMDB ID | HMDB0240528 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Homovanillyl alcohol sulfate |
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Description | Homovanillyl alcohol sulfate belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. Based on a literature review very few articles have been published on Homovanillyl alcohol sulfate. |
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Structure | COC1=C(OS(O)(=O)=O)C=CC(CCO)=C1 InChI=1S/C9H12O6S/c1-14-9-6-7(4-5-10)2-3-8(9)15-16(11,12)13/h2-3,6,10H,4-5H2,1H3,(H,11,12,13) |
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Synonyms | Value | Source |
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Homovanillyl alcohol sulfuric acid | Generator | Homovanillyl alcohol sulphate | Generator | Homovanillyl alcohol sulphuric acid | Generator |
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Chemical Formula | C9H12O6S |
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Average Molecular Weight | 248.25 |
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Monoisotopic Molecular Weight | 248.03545928 |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | COC1=C(OS(O)(=O)=O)C=CC(CCO)=C1 |
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InChI Identifier | InChI=1S/C9H12O6S/c1-14-9-6-7(4-5-10)2-3-8(9)15-16(11,12)13/h2-3,6,10H,4-5H2,1H3,(H,11,12,13) |
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InChI Key | LWTDOJAWTHMBFG-UHFFFAOYSA-N |
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Chemical Taxonomy |
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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
- Tyrosol derivative
- Phenoxy compound
- Anisole
- Phenol ether
- Methoxybenzene
- Alkyl aryl ether
- Monocyclic benzene moiety
- Benzenoid
- Sulfuric acid monoester
- Sulfate-ester
- Sulfuric acid ester
- Ether
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxygen compound
- Primary alcohol
- Organic oxide
- Alcohol
- 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 | |
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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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Homovanillyl alcohol sulfate,1TMS,isomer #1 | COC1=CC(CCO[Si](C)(C)C)=CC=C1OS(=O)(=O)O | 2124.0 | Semi standard non polar | 33892256 | Homovanillyl alcohol sulfate,1TMS,isomer #2 | COC1=CC(CCO)=CC=C1OS(=O)(=O)O[Si](C)(C)C | 2087.9 | Semi standard non polar | 33892256 | Homovanillyl alcohol sulfate,2TMS,isomer #1 | COC1=CC(CCO[Si](C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C | 2076.2 | Semi standard non polar | 33892256 | Homovanillyl alcohol sulfate,2TMS,isomer #1 | COC1=CC(CCO[Si](C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C | 2234.0 | Standard non polar | 33892256 | Homovanillyl alcohol sulfate,2TMS,isomer #1 | COC1=CC(CCO[Si](C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C | 2832.3 | Standard polar | 33892256 | Homovanillyl alcohol sulfate,1TBDMS,isomer #1 | COC1=CC(CCO[Si](C)(C)C(C)(C)C)=CC=C1OS(=O)(=O)O | 2375.5 | Semi standard non polar | 33892256 | Homovanillyl alcohol sulfate,1TBDMS,isomer #2 | COC1=CC(CCO)=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C | 2329.1 | Semi standard non polar | 33892256 | Homovanillyl alcohol sulfate,2TBDMS,isomer #1 | COC1=CC(CCO[Si](C)(C)C(C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C | 2574.2 | Semi standard non polar | 33892256 | Homovanillyl alcohol sulfate,2TBDMS,isomer #1 | COC1=CC(CCO[Si](C)(C)C(C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C | 2755.5 | Standard non polar | 33892256 | Homovanillyl alcohol sulfate,2TBDMS,isomer #1 | COC1=CC(CCO[Si](C)(C)C(C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C | 2933.9 | Standard polar | 33892256 |
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