Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69396
Common Name:	(+)-Prosopinine
Systematic Name:	12-[(2R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-piperidyl]dodecan-3-one
RefMet Name:	Prosopinine
Synonyms:	C10167; AC1L9D5W [PubChem Synonyms]
Exact Mass:	313.2617 (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:	C18H35NO3
InChIKey:	KYBOBXNXZQTAKA-NXHRZFHOSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
SMILES:	CCC(=O)CCCCCCCCC[C@@H]1CC[C@@H]([C@@H](CO)N1)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442654
CHEBI ID:	43
KEGG ID:	C10167
EPA CompTox DB:	DTXCID00964370
Plant Metabolite Hub(Pmhub):	MS000021434

Calculated physicochemical properties (?):

Heavy Atoms:	22
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	12
van der Waals Molecular volume:	342.33 Å3 molecule-1
Toplogical Polar Sufrace Area:	69.56 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	3
logP:	4.09
Molar Refractivity:	91.92
Fraction sp3 Carbons:	0.94
sp3 Carbons:	17

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