In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP02019BBA
Common NameCer(d17:1(4E)/25:0)
Systematic NameN-(pentacosanoyl)-4E-heptadecasphingenine
Synonyms-
Exact Mass
649.6373 (neutral)    Calculate m/z:
FormulaC42H83NO3
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassN-acylsphingosines (ceramides) [SP0201]
PubChem Compound ID (CID)-
InChIKeyNFQWQEPWZDZVLO-AUTSUKAISA-N
InChIInChI=1S/C42H83NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34
-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-16-14-12-10-8-6-4-2/h35,37,40-4
1,44-45H,3-34,36,38-39H2,1-2H3,(H,43,46)/b37-35+/t40-,41+/m0/s1
SMILES[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCC
MS Spectra-      Predict MS/MS spectrum ([M-H]-)
StatusActive (generated by computational methods)