Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37954
Common Name:	Caffeic acid
Systematic Name:	(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
RefMet Name:	Caffeic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	180.0423 (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:	C9H8O4
InChIKey:	QAIPRVGONGVQAS-RQOWECAXSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Cinnamic acids and derivatives [C0000476]
ClassyFire subclass:	Hydroxycinnamic acids and derivatives [C0001391]
ClassyFire direct parent:	Hydroxycinnamic acids [C0002503]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1cc(c(cc1/C=CC(=O)O)O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	1549111
CHEBI ID:	17395
HMDB ID:	HMDB0003501
KEGG ID:	C01481
Chemspider ID:	1266077
METLIN ID:	3316
NP-MRD ID(NMR):	NP0000093
EPA CompTox DB:	DTXCID10231

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