Metabolomics Structure Database

MDLMOL SDF CSV TSV

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:	259.9991 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
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

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