Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	30712
Common Name:	CerP(d18:1/12:0)
Systematic Name:	N-(dodecanoyl)-sphing-4-enine-1-phosphate
RefMet Name:	CerP 18:1;O2/12:0
Synonyms:	N-lauroyl-ceramide-1-phosphate [PubChem Synonyms]
Exact Mass:	561.4158 (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:	C30H60NO6P
InChIKey:	KXEMZGPJXBKYJP-VARSQMIESA-N
LIPID MAPS Category:	Sphingolipids [SP]
LIPID MAPS mainclass:	Ceramides [SP02]
LIPID MAPS subclass:	Ceramide 1-phosphates [SP0205]
MoNA MS spectra:	View MS spectra
SMILES:	CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)NC(=O)CCCCCCCCCCC)O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5283580
LIPID MAPS ID:	LMSP02050001
CHEBI ID:	72718
HMDB ID:	HMDB0010699
Chemspider ID:	4446693

Calculated physicochemical properties (?):

Heavy Atoms:	38
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	28
van der Waals Molecular volume:	605.85 Å3 molecule-1
Toplogical Polar Sufrace Area:	116.09 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	6
logP:	9.32
Molar Refractivity:	159.23
Fraction sp3 Carbons:	0.90
sp3 Carbons:	27

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

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