Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37916
Common Name:	Salicylic acid
Systematic Name:	2-hydroxybenzoic acid
RefMet Name:	Salicylic 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:	YGSDEFSMJLZEOE-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Phenolic acids
LIPID MAPS subclass:	Phenolic acids
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1ccc(c(c1)C(=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:	338
CHEBI ID:	16914
HMDB ID:	HMDB0001895
KEGG ID:	C00805
Chemspider ID:	331
METLIN ID:	616
BMRB ID:	bmse000252
MetaCyc ID:	CPD-110
NP-MRD ID(NMR):	NP0000444
EPA CompTox DB:	DTXCID206368
Plant Metabolite Hub(Pmhub):	MS000000530
PhytoHub ID:	PHUB000312

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