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CHEBI:133740 - caffeic acid 3-sulfate(2−)
| Formula | C9H6O7S |
| Net Charge | -2 |
| Average Mass | 258.207 |
| Monoisotopic Mass | 257.98452 |
| SMILES | O=C([O-])/C=C/c1ccc(O)c(OS(=O)(=O)[O-])c1 |
| InChI | InChI=1S/C9H8O7S/c10-7-3-1-6(2-4-9(11)12)5-8(7)16-17(13,14)15/h1-5,10H,(H,11,12)(H,13,14,15)/p-2/b4-2+ |
| InChIKey | VWQNTRNACRFUCQ-DUXPYHPUSA-L |
| Roles Classification |
|---|
| Biological Roles: | human xenobiotic metabolite Any human metabolite produced by metabolism of a xenobiotic compound in humans. human urinary metabolite Any metabolite (endogenous or exogenous) found in human urine samples. human blood serum metabolite Any metabolite (endogenous or exogenous) found in human blood serum samples. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| caffeic acid 3-sulfate(2−) (CHEBI:133740) has functional parent trans-caffeic acid (CHEBI:16433) |
| caffeic acid 3-sulfate(2−) (CHEBI:133740) has role human blood serum metabolite (CHEBI:85234) |
| caffeic acid 3-sulfate(2−) (CHEBI:133740) has role human urinary metabolite (CHEBI:84087) |
| caffeic acid 3-sulfate(2−) (CHEBI:133740) has role human xenobiotic metabolite (CHEBI:76967) |
| caffeic acid 3-sulfate(2−) (CHEBI:133740) is a phenyl sulfate oxoanion (CHEBI:140317) |
| caffeic acid 3-sulfate(2−) (CHEBI:133740) is a unsaturated fatty acid anion (CHEBI:2580) |
| caffeic acid 3-sulfate(2−) (CHEBI:133740) is conjugate base of caffeic acid 3-sulfate (CHEBI:90242) |
| Incoming Relation(s) |
| caffeic acid 3-sulfate (CHEBI:90242) is conjugate acid of caffeic acid 3-sulfate(2−) (CHEBI:133740) |
| IUPAC Name |
|---|
| (2E)-3-[4-hydroxy-3-(sulfonatooxy)phenyl]prop-2-enoate |
| Synonyms | Source |
|---|---|
| caffeic acid sulfate | ChEBI |
| caffeate sulfate(2−) | ChEBI |