Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38182
Common Name:	2-Hydroxycinnamic acid
Systematic Name:	(2E)-3-(2-hydroxyphenyl)prop-2-enoic acid
RefMet Name:	trans-o-Coumaric acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	164.0473 (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:	C9H8O3
InChIKey:	PMOWTIHVNWZYFI-AATRIKPKSA-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]
MoNA MS spectra:	View MS spectra
SMILES:	c1ccc(c(c1)/C=C/C(=O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	637540
CHEBI ID:	18125
HMDB ID:	HMDB0002641
KEGG ID:	C01772
Chemspider ID:	553146
METLIN ID:	6727
BMRB ID:	bmse000347
Plant Metabolite Hub(Pmhub):	MS000000150

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