In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP02019CCP
Common NameCer(d21:1(4E)/24:0)
Systematic NameN-(tetracosanoyl)-4E-heneicosasphingenine
Synonyms-
Exact Mass
691.6842 (neutral)    Calculate m/z:
FormulaC45H89NO3
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassN-acylsphingosines (ceramides) [SP0201]
PubChem Compound ID (CID)-
InChIKeyJXNOAHBPZPUBDQ-JVXAVJMUSA-N
InChIInChI=1S/C45H89NO3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-39
-41-45(49)46-43(42-47)44(48)40-38-36-34-32-30-28-26-20-18-16-14-12-10-8-6-4-2/h3
8,40,43-44,47-48H,3-37,39,41-42H2,1-2H3,(H,46,49)/b40-38+/t43-,44+/m0/s1
SMILES[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCCCCC
MS Spectra-      Predict MS/MS spectrum ([M-H]-)
StatusActive (generated by computational methods)