Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69091
Common Name:	BRUCINE
Systematic Name:	(4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-14-one
RefMet Name:	Brucine
Synonyms:	Brucina; Brucin; 10,11-Dimethoxystrychnine; DSSTox_CID_4662 [PubChem Synonyms]
Exact Mass:	394.1893 (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:	C23H26N2O4
InChIKey:	RRKTZKIUPZVBMF-WECJKWEMSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
ClassyFire class:	Strychnos alkaloids [C0002749]
ClassyFire subclass:	Strychnos alkaloids [C0002749]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
MoNA MS spectra:	View MS spectra
SMILES:	COc1cc2c(cc1OC)N1C(=O)C[C@H]3[C@@H]4[C@H]5C[C@H]6[C@]2(CCN6CC5=CCO3)C14
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	111097
HMDB ID:	HMDB0249406
KEGG ID:	C09084
Plant Metabolite Hub(Pmhub):	MS000008079

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