Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	46865
Common Name:	Harman
Systematic Name:	1-methyl-9H-pyrido[3,4-b]indole
RefMet Name:	Harman
Synonyms:	[PubChem Synonyms]
Exact Mass:	182.0844 (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:	C12H10N2
InChIKey:	PSFDQSOCUJVVGF-UHFFFAOYSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
ClassyFire class:	Harmala alkaloids [C0001140]
ClassyFire subclass:	Harmala alkaloids [C0001140]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
MoNA MS spectra:	View MS spectra
SMILES:	Cc1c2c(ccn1)c1ccccc1[nH]2
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281404
CHEBI ID:	5623
HMDB ID:	HMDB0035196
KEGG ID:	C09209
Chemspider ID:	4444755
MetaCyc ID:	CPD66-92
EPA CompTox DB:	DTXCID40120059
Marine Natural Products DB:	CMNPD3017
Plant Metabolite Hub(Pmhub):	MS000009330

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