In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP03029ABX
Common NamePE-Cer(d14:0/20:4(5Z,8Z,11Z,13E))
Systematic NameN-(5Z,8Z,11Z,13E-eicosatetraenoyl)-tetradecasphinganine-1-phosphoethanolamine
Synonyms-
Exact Mass
654.4737 (neutral)    Calculate m/z:
FormulaC36H67N2O6P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphoethanolamines [SP0302]
PubChem Compound ID (CID)-
InChIKeyMMKOXQJJAAKOTL-VESBWXMBSA-N
InChIInChI=1S/C36H67N2O6P/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/h13-16,18-19
,22,24,34-35,39H,3-12,17,20-21,23,25-33,37H2,1-2H3,(H,38,40)(H,41,42)/b14-13+,16
-15-,19-18-,24-22-/t34-,35+/m0/s1
SMILES[C@](COP(=O)(O)OCCN)([H])(NC(CCC/C=C\C/C=C\C/C=C\C=C\CCCCCC)=O)[C@]([H])(O)CCCCC
CCCCCC
MS Spectra-     
StatusActive (generated by computational methods)