Structure database (LMSD)

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LM IDLMSP03020049
Common NamePE-Cer(d16:2(4E,6E)/18:1(9Z))
Systematic NameN-(9Z-octadecenoyl)-4E,6E-hexadecasphingadienine-1-phosphoethanolamine
Synonyms-
Exact Mass
656.4893 (neutral)    Calculate m/z:
FormulaC36H69N2O6P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphoethanolamines [SP0302]
PubChem CID70699032
InChIKeyPMJRTBWJKGZJLC-WZPORSFTSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C36H69N2O6P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-36(40)38-34(
33-44-45(41,42)43-32-31-37)35(39)29-27-25-23-21-19-14-12-10-8-6-4-2/h16-17,23,25
,27,29,34-35,39H,3-15,18-22,24,26,28,30-33,37H2,1-2H3,(H,38,40)(H,41,42)/b17-16-
,25-23+,29-27+/t34-,35+/m0/s1
SMILES[C@](COP(=O)(O)OCCN)([H])(NC(CCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/C=C/CCCCCC
CCC
StatusActive
ReferencesDrosophila membrane sphingolipids
Source: Xueli Guan, Markus R Wenk
Calculated physicochemical properties (?):
 Heavy Atoms45Rings0Aromatic Rings0Rotatable Bonds33
 van der Waals
Molecular Volume
715.37Topological Polar
Surface Area
131.11Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
6
 logP10.81Molar
Refractivity
191.42