Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	66278
Common Name:	N-decanoylsphingosine 1-phosphate
Systematic Name:	[(E,2S,3R)-2-(decanoylamino)-3-hydroxyoctadec-4-enyl] dihydrogen phosphate
RefMet Name:	CerP 18:1;O2/10:0
Synonyms:	CerP(d18:1/10:0); N-decanoylsphing-4-enine-1-phosphate [PubChem Synonyms]
Exact Mass:	533.3845 (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:	C28H56NO6P
InChIKey:	WQUGODXHDAKAMW-NBNLIBPQSA-N
LIPID MAPS Category:	Sphingolipids
LIPID MAPS mainclass:	Ceramides
LIPID MAPS subclass:	Cer-1-P
SMILES:	CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)NC(=O)CCCCCCCCC)O
Studies:	Available studies (via RefMet name)

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Calculated physicochemical properties (?):

Heavy Atoms:	36
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	26
van der Waals Molecular volume:	571.25 Å3 molecule-1
Toplogical Polar Sufrace Area:	116.09 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	6
logP:	8.54
Molar Refractivity:	150.00
Fraction sp3 Carbons:	0.89
sp3 Carbons:	25

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