Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51555
Common Name:	Lupinine
Systematic Name:	[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methanol
RefMet Name:	Lupinine
Synonyms:	[PubChem Synonyms]
Exact Mass:	169.1467 (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:	C10H19NO
InChIKey:	HDVAWXXJVMJBAR-VHSXEESVSA-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]
MoNA MS spectra:	View MS spectra
SMILES:	C1CCN2CCC[C@@H](CO)[C@H]2C1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	91461
CHEBI ID:	28012
HMDB ID:	HMDB0304704
KEGG ID:	C10773
EPA CompTox DB:	DTXCID20204523
Plant Metabolite Hub(Pmhub):	MS000012772

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