Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37358
Common Name:	Ortho-Hydroxyphenylacetic acid
Systematic Name:	2-(2-hydroxyphenyl)acetic acid
RefMet Name:	2-Hydroxyphenylacetic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	152.0473 (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:	C8H8O3
InChIKey:	CCVYRRGZDBSHFU-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Phenylacetic acids [C0000418]
ClassyFire direct parent:	2(hydroxyphenyl)acetic acids [C0004644]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1ccc(c(c1)CC(=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:	11970
CHEBI ID:	28478
HMDB ID:	HMDB0000669
KEGG ID:	C05852
Chemspider ID:	11476
METLIN ID:	5639
BMRB ID:	bmse000715
MetaCyc ID:	CPD-11495
NP-MRD ID(NMR):	NP0001331
Plant Metabolite Hub(Pmhub):	MS000000125

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