In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP03029AAV
Common NamePE-Cer(d14:0/17:2(9Z,12Z))
Systematic NameN-(9Z,12Z-heptadecadienoyl)-tetradecasphinganine-1-phosphoethanolamine
Synonyms-
Exact Mass
616.4580 (neutral)    Calculate m/z:
FormulaC33H65N2O6P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphoethanolamines [SP0302]
PubChem Compound ID (CID)-
InChIKeyUFQUIXLQOOXQPD-MYJIPVHSSA-N
InChIInChI=1S/C33H65N2O6P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-33(37)35-31(30-
41-42(38,39)40-29-28-34)32(36)26-24-22-20-18-12-10-8-6-4-2/h9,11,14-15,31-32,36H
,3-8,10,12-13,16-30,34H2,1-2H3,(H,35,37)(H,38,39)/b11-9-,15-14-/t31-,32+/m0/s1
SMILES[C@](COP(=O)(O)OCCN)([H])(NC(CCCCCCC/C=C\C/C=C\CCCC)=O)[C@]([H])(O)CCCCCCCCCCC
MS Spectra-     
StatusActive (generated by computational methods)