In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP03029ABD
Common NamePE-Cer(d14:0/18:2(9Z,12Z))
Systematic NameN-(9Z,12Z-octadecadienoyl)-tetradecasphinganine-1-phosphoethanolamine
Synonyms-
Exact Mass
630.4737 (neutral)    Calculate m/z:
FormulaC34H67N2O6P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphoethanolamines [SP0302]
PubChem Compound ID (CID)-
InChIKeyOIIVKNNJVOYQJP-HOKYFCIWSA-N
InChIInChI=1S/C34H67N2O6P/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/h11,13,15-16,32-33
,37H,3-10,12,14,17-31,35H2,1-2H3,(H,36,38)(H,39,40)/b13-11-,16-15-/t32-,33+/m0/s
1
SMILES[C@](COP(=O)(O)OCCN)([H])(NC(CCCCCCC/C=C\C/C=C\CCCCC)=O)[C@]([H])(O)CCCCCCCCCCC
MS Spectra-     
StatusActive (generated by computational methods)