In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP02019BHT
Common NameCer(d18:1(4E)/13:0)
Systematic NameN-(tridecanoyl)-4E-sphingenine
Synonyms-
Exact Mass
495.4651 (neutral)    Calculate m/z:
FormulaC31H61NO3
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassN-acylsphingosines (ceramides) [SP0201]
PubChem Compound ID (CID)-
InChIKeyKIMGMTPZLJJVTP-INXZUHKUSA-N
InChIInChI=1S/C31H61NO3/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-30(34)29(28-33)32-31
(35)27-25-23-21-19-14-12-10-8-6-4-2/h24,26,29-30,33-34H,3-23,25,27-28H2,1-2H3,(H
,32,35)/b26-24+/t29-,30+/m0/s1
SMILES[C@](CO)([H])(NC(CCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
MS Spectra-      Predict MS/MS spectrum ([M-H]-)
StatusActive (generated by computational methods)