In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP02019ABQ
Common NameCer(d14:1(4E)/20:1(13Z))
Systematic NameN-(13Z-eicosenoyl)-4E-tetradecasphingenine
Synonyms-
Exact Mass
535.4964 (neutral)    Calculate m/z:
FormulaC34H65NO3
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassN-acylsphingosines (ceramides) [SP0201]
PubChem Compound ID (CID)-
InChIKeyHAPZFKLPRWQKCA-KBYVODPQSA-N
InChIInChI=1S/C34H65NO3/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-34(38)35
-32(31-36)33(37)29-27-25-23-21-12-10-8-6-4-2/h13-14,27,29,32-33,36-37H,3-12,15-2
6,28,30-31H2,1-2H3,(H,35,38)/b14-13-,29-27+/t32-,33+/m0/s1
SMILES[C@](CO)([H])(NC(CCCCCCCCCCC/C=C\CCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCC
MS Spectra-      Predict MS/MS spectrum ([M-H]-)
StatusActive (generated by computational methods)