In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP02029AAH
Common NameCer(d14:0/20:4(5Z,8Z,10E,14Z))
Systematic NameN-(5Z,8Z,10E,14Z-eicosatetraenoyl)-tetradecasphinganine
Synonyms-
Exact Mass
531.4651 (neutral)    Calculate m/z:
FormulaC34H61NO3
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassN-acylsphinganines (dihydroceramides) [SP0202]
PubChem Compound ID (CID)-
InChIKeyJURWAOMAIDBOIR-PRUAODRUSA-N
InChIInChI=1S/C34H61NO3/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-34(38)35
-32(31-36)33(37)29-27-25-23-21-12-10-8-6-4-2/h11,13,16-19,22,24,32-33,36-37H,3-1
0,12,14-15,20-21,23,25-31H2,1-2H3,(H,35,38)/b13-11-,17-16+,19-18-,24-22-/t32-,33
+/m0/s1
SMILES[C@](CO)([H])(NC(CCC/C=C\C/C=C\C=C\CC/C=C\CCCCC)=O)[C@]([H])(O)CCCCCCCCCCC
MS Spectra-      Predict MS/MS spectrum ([M-H]-)
StatusActive (generated by computational methods)