Metabolomics Structure Database
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MW REGNO: | 204326 |
Common Name: | Caffeic acid 3-sulfate |
Systematic Name: | (E)-3-(4-hydroxy-3-sulfooxy-phenyl)prop-2-enoic acid |
Synonyms: | [PubChem Synonyms] |
Exact Mass: | |
Formula: | C9H8O7S |
InChIKey: | VWQNTRNACRFUCQ-DUXPYHPUSA-N |
ClassyFire superclass: | Organic acids |
ClassyFire subclass: | Phenylpropanoids |
ClassyFire direct parent: | Coumaric acids |
SMILES: | c1cc(c(cc1/C=C/C(=O)O)OS(=O)(=O)O)O |
Studies: | - |
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External database links:
PubChem CID: | 102261219 |
CHEBI ID: | 90242 |
HMDB ID: | HMDB0041706 |
PhytoHub ID: | PHUB001594 |
Calculated physicochemical properties:
No data available
References
LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200 ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y