Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70210
Common Name:	Calebassone
Systematic Name:	1-methyl-4-[(2S)-1-methylpyrrolidin-2-yl]-9H-pyrido[3,4-b]indole
RefMet Name:	Calebassone
Synonyms:	C09085 [PubChem Synonyms]
Exact Mass:	616.3777 (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:	C40H48N4O2
InChIKey:	HVWCEUHZKLPKRE-FAGFDMFRSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
ClassyFire class:	Strychnos alkaloids [C0002749]
ClassyFire subclass:	Strychnos alkaloids [C0002749]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	C/C=C /C[N@+]2(C)CC[C@@]34c5ccccc5N5C6[C@H]7[C@H]8CC9[C@@]%10(CC[N@@+]9(C)C/C/8=C/C)c8ccccc8N(C6[C@@H]([C@H]1CC23)[C@@]45O)[C@@]7%10O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	118701510
CHEBI ID:	3318
KEGG ID:	C09085
Plant Metabolite Hub(Pmhub):	MS000020436

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