In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP03029AA0
Common NamePE-Cer(d14:0/18:1(13Z))
Systematic NameN-(13Z-octadecenoyl)-tetradecasphinganine-1-phosphoethanolamine
Synonyms-
Exact Mass
632.4893 (neutral)    Calculate m/z:
FormulaC34H69N2O6P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphoethanolamines [SP0302]
PubChem Compound ID (CID)-
InChIKeyHSBYZRCJCJVNOR-PECBSBAWSA-N
InChIInChI=1S/C34H69N2O6P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-34(38)36-32(
31-42-43(39,40)41-30-29-35)33(37)27-25-23-21-19-12-10-8-6-4-2/h9,11,32-33,37H,3-
8,10,12-31,35H2,1-2H3,(H,36,38)(H,39,40)/b11-9-/t32-,33+/m0/s1
SMILES[C@](COP(=O)(O)OCCN)([H])(NC(CCCCCCCCCCC/C=C\CCCC)=O)[C@]([H])(O)CCCCCCCCCCC
MS Spectra-     
StatusActive (generated by computational methods)