In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP03029ABL
Common NamePE-Cer(d14:0/20:0)
Systematic NameN-(eicosanoyl)-tetradecasphinganine-1-phosphoethanolamine
Synonyms-
Exact Mass
662.5363 (neutral)    Calculate m/z:
FormulaC36H75N2O6P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphoethanolamines [SP0302]
PubChem Compound ID (CID)-
InChIKeyFPNGCVPSFACHID-OIDHKYIRSA-N
InChIInChI=1S/C36H75N2O6P/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/h34-35,39H,3
-33,37H2,1-2H3,(H,38,40)(H,41,42)/t34-,35+/m0/s1
SMILES[C@](COP(=O)(O)OCCN)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCC
MS Spectra-     
StatusActive (generated by computational methods)