Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	45239
Common Name:	(E)-3-(2,3-Dihydroxyphenyl)-2-propenoic acid
Systematic Name:	(2E)-3-(2,3-dihydroxyphenyl)prop-2-enoic acid
RefMet Name:	2,3-Dihydroxycinnamic 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:	SIUKXCMDYPYCLH-SNAWJCMRSA-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]
SMILES:	c1cc(/C=C/C(=O)O)c(c(c1)O)O
Studies:	Available studies (via RefMet name)

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PubChem CID:	5282146
CHEBI ID:	32356
HMDB ID:	HMDB0140954
KEGG ID:	C12623
Chemspider ID:	4445343
Plant Metabolite Hub(Pmhub):	MS000016647
PhytoHub ID:	PHUB002708

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