Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37280
Common Name:	4-Hydroxybenzoic acid
Systematic Name:	4-hydroxybenzoic acid
RefMet Name:	4-Hydroxybenzoic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	138.0317 (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:	C7H6O3
InChIKey:	FJKROLUGYXJWQN-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Benzoic acids and derivatives [C0000176]
ClassyFire direct parent:	Hydroxybenzoic acid derivatives [C0001248]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1cc(ccc1C(=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:	135
CHEBI ID:	30763
HMDB ID:	HMDB0000500
KEGG ID:	C00156
Chemspider ID:	132
METLIN ID:	5486
BMRB ID:	bmse000583
MetaCyc ID:	4-hydroxybenzoate
NP-MRD ID(NMR):	NP0001074
EPA CompTox DB:	DTXCID806647
Plant Metabolite Hub(Pmhub):	MS000000131

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