Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	39098
Common Name:	2-Hydroxy-3-(4-hydroxyphenyl)propenoic acid
Systematic Name:	(2Z)-2-hydroxy-3-(4-hydroxyphenyl)prop-2-enoic acid
RefMet Name:	2-Hydroxy-3-(4-hydroxyphenyl)propenoic 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:	GQYBCIHRWMPOOF-YVMONPNESA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Benzene and substituted derivatives
ClassyFire subclass:	Phenylpyruvic acid derivatives
ClassyFire direct parent:	Phenylpyruvic acid derivatives
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1cc(ccc1/C=C(/C(=O)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:	636708
CHEBI ID:	27683
HMDB ID:	HMDB0006915
KEGG ID:	C05350
Chemspider ID:	552441
NP-MRD ID(NMR):	NP0028355
Marine Natural Products DB:	CMNPD12627
Plant Metabolite Hub(Pmhub):	MS000018671

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