In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP03029AAT
Common NamePE-Cer(d14:0/17:0)
Systematic NameN-(heptadecanoyl)-tetradecasphinganine-1-phosphoethanolamine
Synonyms-
Exact Mass
620.4893 (neutral)    Calculate m/z:
FormulaC33H69N2O6P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphoethanolamines [SP0302]
PubChem Compound ID (CID)-
InChIKeyDBFRDHSKQPWRDJ-AJQTZOPKSA-N
InChIInChI=1S/C33H69N2O6P/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/h31-32,36H,3-30,34H2,
1-2H3,(H,35,37)(H,38,39)/t31-,32+/m0/s1
SMILES[C@](COP(=O)(O)OCCN)([H])(NC(CCCCCCCCCCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCC
MS Spectra-     
StatusActive (generated by computational methods)