Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	140125
Common Name:	Harman-3-Carboxylic Acid
Systematic Name:	1-methyl-9H-pyrido[3,4-b]indole-3-carboxylic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	226.0742 (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:	C13H10N2O2
InChIKey:	MFEZJNMQTQMDRQ-UHFFFAOYSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
ClassyFire class:	Harmala alkaloids [C0001140]
ClassyFire subclass:	Harmala alkaloids [C0001140]
SMILES:	Cc1c2c(cc(C(=O)O)n1)c1ccccc1[nH]2
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5406157
CHEMBL ID:	CHEMBL504850
Plant Metabolite Hub(Pmhub):	MS000108186

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