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
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 [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Phenylpyruvic acid derivatives [C0001276]
ClassyFire direct parent:	Phenylpyruvic acid derivatives [C0001276]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1cc(ccc1/C=C(/C(=O)O)O)O
Studies:	-

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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

Calculated physicochemical properties (?):

Heavy Atoms:	13
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	2
van der Waals Molecular volume:	162.96 Å3 molecule-1
Toplogical Polar Sufrace Area:	77.76 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	4
logP:	1.38
Molar Refractivity:	46.35
Fraction sp3 Carbons:	0.00
sp3 Carbons:	0

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

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