Structure database (LMSD)

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LM IDLMSP03020031
Common NamePE-Cer(d14:2(4E,6E)/18:1(9Z))
Systematic NameN-(9Z-octadecenoyl)-4E,6E-tetradecasphingadienine-1-phosphoethanolamine
Synonyms-
Exact Mass
628.4580 (neutral)    Calculate m/z:
FormulaC34H65N2O6P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphoethanolamines [SP0302]
PubChem CID70699014
InChIKeyVICUBTSXCZEEGK-CEOQHQHYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C34H65N2O6P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-34(38)36-32(
31-42-43(39,40)41-30-29-35)33(37)27-25-23-21-19-12-10-8-6-4-2/h15-16,21,23,25,27
,32-33,37H,3-14,17-20,22,24,26,28-31,35H2,1-2H3,(H,36,38)(H,39,40)/b16-15-,23-21
+,27-25+/t32-,33+/m0/s1
SMILES[C@](COP(=O)(O)OCCN)([H])(NC(CCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/C=C/CCCCCC
C
StatusActive
ReferencesDrosophila membrane sphingolipids
Source: Xueli Guan, Markus R Wenk
Calculated physicochemical properties (?):
 Heavy Atoms43Rings0Aromatic Rings0Rotatable Bonds31
 van der Waals
Molecular Volume
680.77Topological Polar
Surface Area
131.11Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
6
 logP10.03Molar
Refractivity
182.19