Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42129
Common Name:	Beta-Carboline
Systematic Name:	9H-pyrido[3,4-b]indole
RefMet Name:	beta-Carboline
Synonyms:	[PubChem Synonyms]
Exact Mass:	168.0687 (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:	C11H8N2
InChIKey:	AIFRHYZBTHREPW-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Indoles and derivatives [C0000211]
ClassyFire subclass:	Pyridoindoles [C0001213]
ClassyFire direct parent:	Beta carbolines [C0001914]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1ccc2c(c1)c1ccncc1[nH]2
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	64961
CHEBI ID:	109895
HMDB ID:	HMDB0012897
KEGG ID:	C20157
Chemspider ID:	58486
MetaCyc ID:	CPD-15304
Natural Products Atlas ID:	NP007873
NP-MRD ID(NMR):	NP0021476
Plant Metabolite Hub(Pmhub):	MS000001911

Calculated physicochemical properties (?):

Heavy Atoms:	13
Rings:	3
Aromatic Rings:	3
Rotatable Bonds:	0
van der Waals Molecular volume:	135.24 Å3 molecule-1
Toplogical Polar Sufrace Area:	28.68 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	1
logP:	2.56
Molar Refractivity:	53.53
Fraction sp3 Carbons:	0.00
sp3 Carbons:	0

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