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)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

Calculated physicochemical properties (?):

Heavy Atoms:	12
Rings:	2
Aromatic Rings:	0
Rotatable Bonds:	1
van der Waals Molecular volume:	176.63 Å3 molecule-1
Toplogical Polar Sufrace Area:	23.47 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	2
logP:	2.38
Molar Refractivity:	51.00
Fraction sp3 Carbons:	1.00
sp3 Carbons:	10

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