Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68090
Common Name:	Lycopsamine
Systematic Name:	[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate
RefMet Name:	Lycopsamine
Synonyms:	CCIRS 9199 [PubChem Synonyms]
Exact Mass:	299.1733 (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:	C15H25NO5
InChIKey:	SFVVQRJOGUKCEG-ZGFBFQLVSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
Massbank MS spectra:	View MS spectra
SMILES:	CC(C)[C@]([C@H](C)O)(C(=O)OCC1=CCN2CC[C@H]([C@@H]12)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	107938
CHEBI ID:	6598
HMDB ID:	HMDB0301846
KEGG ID:	C10347
EPA CompTox DB:	DTXCID00213017

Calculated physicochemical properties (?):

Heavy Atoms:	21
Rings:	2
Aromatic Rings:	0
Rotatable Bonds:	6
van der Waals Molecular volume:	293.01 Å3 molecule-1
Toplogical Polar Sufrace Area:	90.23 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	6
logP:	1.67
Molar Refractivity:	80.01
Fraction sp3 Carbons:	0.80
sp3 Carbons:	12

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