Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	44318
Common Name:	Harmine
Systematic Name:	7-methoxy-1-methyl-9H-pyrido[3,4-b]indole
RefMet Name:	Harmine
Synonyms:	[PubChem Synonyms]
Exact Mass:	212.0950 (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:	C13H12N2O
InChIKey:	BXNJHAXVSOCGBA-UHFFFAOYSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
ClassyFire class:	Harmala alkaloids [C0001140]
ClassyFire subclass:	Harmala alkaloids [C0001140]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
Massbank MS spectra:	View MS spectra
SMILES:	Cc1c2c(ccn1)c1ccc(cc1[nH]2)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5280953
CHEBI ID:	28121
HMDB ID:	HMDB0030311
KEGG ID:	C06538
Chemspider ID:	4444445
MetaCyc ID:	CPD-9940
EPA CompTox DB:	DTXCID40118557
Plant Metabolite Hub(Pmhub):	MS000001622
PhytoHub ID:	PHUB000830

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