Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69542
Common Name:	Cadiamine
Systematic Name:	6-[8-hydroxy-1-(hydroxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl]piperidin-2-one
RefMet Name:	Cadiamine
Synonyms:	AC1L9DPE; C10756 [PubChem Synonyms]
Exact Mass:	282.1943 (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:	C15H26N2O3
InChIKey:	XFWSJSOEWSRENH-UHFFFAOYSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
ClassyFire class:	Lupin alkaloids [C0002719]
ClassyFire subclass:	Lupinine-type alkaloids [C0002721]
ClassyFire direct parent:	Lupinine-type alkaloids [C0002721]
SMILES:	C1CC(C2CC(CO)C3CC(CCN3C2)O)NC(=O)C1
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442944
KEGG ID:	C10756
EPA CompTox DB:	DTXCID10964442
Plant Metabolite Hub(Pmhub):	MS000021894

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