Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	78519
Common Name:	4-Hydroxyphenyllactic acid
Systematic Name:	2-hydroxy-3-(4-hydroxyphenyl)propanoic acid
RefMet Name:	4-Hydroxyphenyllactic acid
Synonyms:	p-hydroxylphenyllactic acid; 4-Hydroxyphenyllactate; 3-(4-hydroxyphenyl)lactate [PubChem Synonyms]
Exact Mass:	182.0579 (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:	C9H10O4
InChIKey:	JVGVDSSUAVXRDY-UHFFFAOYSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Phenylpropanoic acids [C0002551]
ClassyFire subclass:	Phenylpropanoic acids [C0002551]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1cc(ccc1CC(C(=O)O)O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	9378
CHEBI ID:	17385
HMDB ID:	HMDB0000755
KEGG ID:	C03672
Chemspider ID:	9010
NP-MRD ID(NMR):	NP0000341
Plant Metabolite Hub(Pmhub):	MS000006861
PhytoHub ID:	PHUB001983

Calculated physicochemical properties:

No data available

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