Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70670
Common Name:	Cancentrine
Systematic Name:	(2R)-2-[(2S,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]but-3-en-1-ol
RefMet Name:	Cancentrine
Synonyms:	C09370 [PubChem Synonyms]
Exact Mass:	606.2366 (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:	C36H34N2O7
InChIKey:	XWPPHGONALRWBY-SMUAMFJKSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzoxepines [C0001910]
ClassyFire subclass:	Dibenzoxepines [C0001988]
ClassyFire direct parent:	Dibenzoxepines [C0001988]
SMILES:	CN1CC[C@@]23[C@@H]4C[C@]5(C(=O)C6=C7c8c(ccc(c8Oc8c6ccc(c8O)OC)OC)CCN57)[C@H]3Oc3c(ccc(C[C@H]14)c23)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5462434
KEGG ID:	C09370
EPA CompTox DB:	DTXCID00832085
Plant Metabolite Hub(Pmhub):	MS000021334

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