Structure database (LMSD)

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LM IDLMSP03020009
Common NamePE-Cer(d14:1(4E)/22:1(13Z))
Systematic NameN-(13Z-docosenoyl)-tetradecasphing-4-enine-1-phosphoethanolamine
SynonymsPE-Cer(d14:1/22:1(13Z))
Exact Mass
686.5363 (neutral)    Calculate m/z:
FormulaC38H75N2O6P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphoethanolamines [SP0302]
PubChem CID70698992
SWISSLIPIDS IDSLM:000398442
InChIKeyWCSTVRHVTJCOOO-ZDZUMMNRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=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/h15-16
,29,31,36-37,41H,3-14,17-28,30,32-35,39H2,1-2H3,(H,40,42)(H,43,44)/b16-15-,31-29
+/t36-,37+/m0/s1
SMILES[C@](COP(=O)(O)OCCN)([H])(NC(CCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCC
CCC
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