Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2022-08-24 16:07:04 UTC |
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Update Date | 2022-08-24 16:07:04 UTC |
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HMDB ID | HMDB0341068 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 3,4 Dihydrocinnamic acid sulfate |
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Description | SCHEMBL7530464 belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. Based on a literature review very few articles have been published on SCHEMBL7530464. |
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Structure | OC(=O)\C=C\C1=CC=C(OS(O)(=O)=O)C(OS(O)(=O)=O)=C1 InChI=1S/C9H8O10S2/c10-9(11)4-2-6-1-3-7(18-20(12,13)14)8(5-6)19-21(15,16)17/h1-5H,(H,10,11)(H,12,13,14)(H,15,16,17)/b4-2+ |
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Synonyms | Not Available |
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Chemical Formula | C9H8O10S2 |
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Average Molecular Weight | 340.27 |
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Monoisotopic Molecular Weight | 339.955888806 |
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IUPAC Name | (2E)-3-[3,4-bis(sulfooxy)phenyl]prop-2-enoic acid |
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Traditional Name | (2E)-3-[3,4-bis(sulfooxy)phenyl]prop-2-enoic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)\C=C\C1=CC=C(OS(O)(=O)=O)C(OS(O)(=O)=O)=C1 |
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InChI Identifier | InChI=1S/C9H8O10S2/c10-9(11)4-2-6-1-3-7(18-20(12,13)14)8(5-6)19-21(15,16)17/h1-5H,(H,10,11)(H,12,13,14)(H,15,16,17)/b4-2+ |
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InChI Key | CUJWQICOLIMNQR-DUXPYHPUSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Cinnamic acids and derivatives |
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Sub Class | Hydroxycinnamic acids and derivatives |
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Direct Parent | Coumaric acids and derivatives |
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Alternative Parents | |
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Substituents | - Cinnamic acid
- Coumaric acid or derivatives
- Phenylsulfate
- Arylsulfate
- Styrene
- Phenoxy compound
- Monocyclic benzene moiety
- Benzenoid
- Sulfuric acid ester
- Sulfate-ester
- Sulfuric acid monoester
- Organic sulfuric acid or derivatives
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Organooxygen 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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Ontology |
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Physiological effect | Not Available |
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Disposition | Not Available |
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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 Kovats Retention IndicesNot Available |
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