Structure database (LMSD)

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LM IDLMSP03020032
Common NamePE-Cer(d14:2(4E,6E)/20:0)
Systematic NameN-(eicosanoyl)-4E,6E-tetradecasphingadienine-1-phosphoethanolamine
Synonyms-
Exact Mass
658.5050 (neutral)    Calculate m/z:
FormulaC36H71N2O6P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphoethanolamines [SP0302]
PubChem CID70699015
InChIKeyJMUVJDCMLYCVJU-WQEAGDIWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C36H71N2O6P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-36(40)
38-34(33-44-45(41,42)43-32-31-37)35(39)29-27-25-23-21-12-10-8-6-4-2/h23,25,27,29
,34-35,39H,3-22,24,26,28,30-33,37H2,1-2H3,(H,38,40)(H,41,42)/b25-23+,29-27+/t34-
,35+/m0/s1
SMILES[C@](COP(=O)(O)OCCN)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/C=C/CCCCCCC
StatusActive
ReferencesDrosophila membrane sphingolipids
Source: Xueli Guan, Markus R Wenk
Calculated physicochemical properties (?):
 Heavy Atoms45Rings0Aromatic Rings0Rotatable Bonds34
 van der Waals
Molecular Volume
718.01Topological Polar
Surface Area
131.11Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
6
 logP11.04Molar
Refractivity
191.51