In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP02019ABD
Common NameCer(d14:1(4E)/18:2(9Z,12Z))
Systematic NameN-(9Z,12Z-octadecadienoyl)-4E-tetradecasphingenine
Synonyms-
Exact Mass
505.4495 (neutral)    Calculate m/z:
FormulaC32H59NO3
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassN-acylsphingosines (ceramides) [SP0201]
PubChem Compound ID (CID)-
InChIKeyIRRIKWAQUIIOOE-DGBWHIFHSA-N
InChIInChI=1S/C32H59NO3/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-32(36)33-30(29
-34)31(35)27-25-23-21-19-12-10-8-6-4-2/h11,13,15-16,25,27,30-31,34-35H,3-10,12,1
4,17-24,26,28-29H2,1-2H3,(H,33,36)/b13-11-,16-15-,27-25+/t30-,31+/m0/s1
SMILES[C@](CO)([H])(NC(CCCCCCC/C=C\C/C=C\CCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCC
MS Spectra-      Predict MS/MS spectrum ([M-H]-)
StatusActive (generated by computational methods)