Structure database (LMSD)

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LM IDLMSP03020034
Common NamePE-Cer(d14:2(4E,6E)/22:0)
Systematic NameN-(docosanoyl)-4E,6E-tetradecasphingadienine-1-phosphoethanolamine
Synonyms-
Exact Mass
686.5363 (neutral)    Calculate m/z:
FormulaC38H75N2O6P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphoethanolamines [SP0302]
AbbrevPE-Cer 36:2;O2
Abbrev ChainsPE-Cer 14:2;O2/22:0
PubChem CID70699017
InChIKeyHSCXWPQDBBTGQA-VWYVMTRLSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C38H75N2O6P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30-32-38(42)40-36(35-46-47(43,44)45-34-33-39)37(41)31-29-27-25-23-12-10-8-6-4-2/h25,27,29,31,36-37,41H,3-24,26,28,30,32-35,39H2,1-2H3,(H,40,42)(H,43,44)/b27-25+,31-29+/t36-,37+/m0/s1
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SMILES
[C@](COP(=O)(O)OCCN)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/C=C/CCCCCCC
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StatusActive
ReferencesDrosophila membrane sphingolipids
Source: Xueli Guan, Markus R Wenk
Calculated physicochemical properties (?):
 Heavy Atoms47Rings0Aromatic Rings0Rotatable Bonds36
 van der Waals
Molecular Volume
752.61Topological Polar
Surface Area
131.11Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
6
 logP11.82Molar
Refractivity
200.75