In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP02029AAE
Common NameCer(d14:0/20:3(5Z,8Z,11Z))
Systematic NameN-(5Z,8Z,11Z-eicosatrienoyl)-tetradecasphinganine
Synonyms-
Exact Mass
533.4808 (neutral)    Calculate m/z:
FormulaC34H63NO3
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassN-acylsphinganines (dihydroceramides) [SP0202]
PubChem Compound ID (CID)-
InChIKeyGJUFJGFDWOFLMN-ZHINLJQSSA-N
InChIInChI=1S/C34H63NO3/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/h15-16,18-19,22,24,32-33,36-37H,3-1
4,17,20-21,23,25-31H2,1-2H3,(H,35,38)/b16-15-,19-18-,24-22-/t32-,33+/m0/s1
SMILES[C@](CO)([H])(NC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCC
MS Spectra-      Predict MS/MS spectrum ([M-H]-)
StatusActive (generated by computational methods)