Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP03020002
Common NamePE-Cer(d14:1(4E)/16:0)
Systematic NameN-(hexadecanoyl)-tetradecasphing-4-enine-1-phosphoethanolamine
SynonymsPE-Cer(d14:1/16:0)
Exact Mass
604.4580 (neutral)    Calculate m/z:
FormulaC32H65N2O6P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphoethanolamines [SP0302]
AbbrevPE-Cer 30:1;O2
Abbrev ChainsPE-Cer 14:1;O2/16:0
PubChem CID70698986
SWISSLIPIDS IDSLM:000398493
InChIKeyZPMUPQGJMMLOQS-CCUZVOJQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C32H65N2O6P/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-26-32(36)34-30(29-40-41(37,38)39-28-27-33)31(35)25-23-21-19-17-12-10-8-6-4-2/h23,25,30-31,35H,3-22,24,26-29,33H2,1-2H3,(H,34,36)(H,37,38)/b25-23+/t30-,31+/m0/s1
Click to highlight InChI
SMILES
[C@](COP(=O)(O)OCCN)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCC
Click to highlight SMILES
StatusActive
ReferencesDrosophila membrane sphingolipids
Source: Xueli Guan, Markus R Wenk
Calculated physicochemical properties (?):
 Heavy Atoms41Rings0Aromatic Rings0Rotatable Bonds31
 van der Waals
Molecular Volume
651.45Topological Polar
Surface Area
131.11Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
6
 logP9.70Molar
Refractivity
173.14