Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	44034
Common Name:	3-Amino-1,4-dimethyl-5H-pyrido[4,3-b]indole
Systematic Name:	1,4-dimethyl-5H-pyrido[4,3-b]indol-3-amine
Synonyms:	[PubChem Synonyms]
Exact Mass:	211.1109 (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:	C13H13N3
InChIKey:	LVTKHGUGBGNBPL-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Indoles and derivatives [C0000211]
ClassyFire subclass:	Pyridoindoles [C0001213]
ClassyFire direct parent:	Gamma carbolines [C0001916]
Massbank MS spectra:	View MS spectra
SMILES:	Cc1c2c(c(C)nc1N)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:	5284474
HMDB ID:	HMDB0029746
KEGG ID:	C19306
Chemspider ID:	4447538
Plant Metabolite Hub(Pmhub):	MS000027074

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