Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP03020044
Common NamePE-Cer(d15:2(4E,6E)/20:0)
Systematic NameN-(eicosanoyl)-4E,6E-pentadecasphingadienine-1-phosphoethanolamine
Synonyms-
Exact Mass
672.5206 (neutral)    Calculate m/z:
FormulaC37H73N2O6P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphoethanolamines [SP0302]
PubChem CID70699027
InChIKeyKDOPULRIIMQBAW-UAQQTGBVSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C37H73N2O6P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-37(41)
39-35(34-45-46(42,43)44-33-32-38)36(40)30-28-26-24-22-14-12-10-8-6-4-2/h24,26,28
,30,35-36,40H,3-23,25,27,29,31-34,38H2,1-2H3,(H,39,41)(H,42,43)/b26-24+,30-28+/t
35-,36+/m0/s1
SMILES[C@](COP(=O)(O)OCCN)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/C=C/CCCCCCC
C
StatusActive
ReferencesDrosophila membrane sphingolipids
Source: Xueli Guan, Markus R Wenk
Calculated physicochemical properties (?):
 Heavy Atoms46Rings0Aromatic Rings0Rotatable Bonds35
 van der Waals
Molecular Volume
735.31Topological Polar
Surface Area
131.11Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
6
 logP11.43Molar
Refractivity
196.13