Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37250
Common Name:	3-Hydroxyphenylacetic acid
Systematic Name:	2-(3-hydroxyphenyl)acetic acid
RefMet Name:	3-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:	FVMDYYGIDFPZAX-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Phenols [C0000134]
ClassyFire subclass:	1-hydroxy-4-unsubstituted benzenoids [C0004647]
ClassyFire direct parent:	1-hydroxy-4-unsubstituted benzenoids [C0004647]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1cc(cc(c1)O)CC(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	12122
CHEBI ID:	17445
HMDB ID:	HMDB0000440
KEGG ID:	C05593
Chemspider ID:	11624
METLIN ID:	5429
BMRB ID:	bmse000339
NP-MRD ID(NMR):	NP0000982
EPA CompTox DB:	DTXCID90133639
Plant Metabolite Hub(Pmhub):	MS000000179
PhytoHub ID:	PHUB001048

Calculated physicochemical properties (?):

Heavy Atoms:	11
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	2
van der Waals Molecular volume:	139.51 Å3 molecule-1
Toplogical Polar Sufrace Area:	57.53 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	3
logP:	1.02
Molar Refractivity:	39.45
Fraction sp3 Carbons:	0.12
sp3 Carbons:	1

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