Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	30582
Common Name:	Cer(d18:2/16:0)
Systematic Name:	N-(hexadecanoyl)-4E,14Z-sphingadienine
RefMet Name:	Cer 18:2;O2/16:0
Synonyms:	[PubChem Synonyms]
Exact Mass:	535.4964 (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:	C34H65NO3
InChIKey:	XXWRZIYYFPIQHE-XPAOSYCESA-N
LIPID MAPS Category:	Sphingolipids [SP]
LIPID MAPS mainclass:	Ceramides [SP02]
LIPID MAPS subclass:	N-acylsphingosines (ceramides) [SP0201]
MoNA MS spectra:	View MS spectra
SMILES:	CCC/C=C\CCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCC)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	52931118
LIPID MAPS ID:	LMSP02010024
CHEBI ID:	149633
HMDB ID:	HMDB0240686

Calculated physicochemical properties (?):

Heavy Atoms:	38
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	29
van der Waals Molecular volume:	626.21 Å3 molecule-1
Toplogical Polar Sufrace Area:	69.56 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	3
logP:	10.20
Molar Refractivity:	166.97
Fraction sp3 Carbons:	0.85
sp3 Carbons:	29

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