Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	45648
Common Name:	2-(Methylamino)benzoic acid
Systematic Name:	2-(methylamino)benzoic acid
RefMet Name:	2-(Methylamino)benzoic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	151.0633 (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:	C8H9NO2
InChIKey:	WVMBPWMAQDVZCM-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Benzoic acids and derivatives [C0000176]
ClassyFire direct parent:	Aminobenzoic acids [C0002948]
MoNA MS spectra:	View MS spectra
SMILES:	CNc1ccccc1C(=O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	67069
CHEBI ID:	16394
HMDB ID:	HMDB0032609
KEGG ID:	C03005
Chemspider ID:	60420
Plant Metabolite Hub(Pmhub):	MS000008280

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