Structure database (LMSD)

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LM IDLMSP03020033
Common NamePE-Cer(d14:2(4E,6E)/20:1(11Z))
Systematic NameN-(11Z-eicosenoyl)-4E,6E-tetradecasphingadienine-1-phosphoethanolamine
Synonyms-
Exact Mass
656.4893 (neutral)    Calculate m/z:
FormulaC36H69N2O6P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphoethanolamines [SP0302]
AbbrevPE-Cer 34:3;O2
Abbrev ChainsPE-Cer 14:2;O2/20:1
PubChem CID70699016
InChIKeyFPXGVDNURGUQHJ-RHGZFCBMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C36H69N2O6P/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/h15-16,23,25,27,29,34-35,39H,3-14,17-22,24,26,28,30-33,37H2,1-2H3,(H,38,40)(H,41,42)/b16-15-,25-23+,29-27+/t34-,35+/m0/s1
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SMILES
[C@](COP(=O)(O)OCCN)([H])(NC(CCCCCCCCC/C=C\CCCCCCCC)=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 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