In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP02019BBO
Common NameCer(d17:1(4E)/34:0)
Systematic NameN-(tetratriacontanoyl)-4E-heptadecasphingenine
Synonyms-
Exact Mass
775.7781 (neutral)    Calculate m/z:
FormulaC51H101NO3
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassN-acylsphingosines (ceramides) [SP0201]
PubChem Compound ID (CID)-
InChIKeyRCGAVOCFFHEHFA-XESLFECXSA-N
InChIInChI=1S/C51H101NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-3
0-31-32-33-34-35-37-39-41-43-45-47-51(55)52-49(48-53)50(54)46-44-42-40-38-36-16-
14-12-10-8-6-4-2/h44,46,49-50,53-54H,3-43,45,47-48H2,1-2H3,(H,52,55)/b46-44+/t49
-,50+/m0/s1
SMILES[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCC
CCC
MS Spectra-      Predict MS/MS spectrum ([M-H]-)
StatusActive (generated by computational methods)