In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP03029ABE
Common NamePE-Cer(d14:0/18:3(6Z,9Z,12Z))
Systematic NameN-(6Z,9Z,12Z-octadecatrienoyl)-tetradecasphinganine-1-phosphoethanolamine
Synonyms-
Exact Mass
628.4580 (neutral)    Calculate m/z:
FormulaC34H65N2O6P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphoethanolamines [SP0302]
PubChem Compound ID (CID)-
InChIKeyRTLLYVKWSUGZHA-MHJZDIJPSA-N
InChIInChI=1S/C34H65N2O6P/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/h11,13,15-16,18,20
,32-33,37H,3-10,12,14,17,19,21-31,35H2,1-2H3,(H,36,38)(H,39,40)/b13-11-,16-15-,2
0-18-/t32-,33+/m0/s1
SMILES[C@](COP(=O)(O)OCCN)([H])(NC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[C@]([H])(O)CCCCCCCCC
CC
MS Spectra-     
StatusActive (generated by computational methods)