In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP02019ABG
Common NameCer(d14:1(4E)/18:4(6Z,9Z,12Z,15Z))
Systematic NameN-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-4E-tetradecasphingenine
Synonyms-
Exact Mass
501.4182 (neutral)    Calculate m/z:
FormulaC32H55NO3
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassN-acylsphingosines (ceramides) [SP0201]
PubChem Compound ID (CID)-
InChIKeyKWLGUEXONQWUEK-UNLKOFQNSA-N
InChIInChI=1S/C32H55NO3/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/h5,7,11,13,15-16,18,20,25,27,30-31,34-35H
,3-4,6,8-10,12,14,17,19,21-24,26,28-29H2,1-2H3,(H,33,36)/b7-5-,13-11-,16-15-,20-
18-,27-25+/t30-,31+/m0/s1
SMILES[C@](CO)([H])(NC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[C@]([H])(O)/C=C/CCCCCCCCC
MS Spectra-      Predict MS/MS spectrum ([M-H]-)
StatusActive (generated by computational methods)