In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP02039ABC
Common NameCer(t14:0/18:2(9Z,11Z))
Systematic NameN-(9Z,11Z-octadecadienoyl)-4R-hydroxytetradecasphinganine
Synonyms-
Exact Mass
523.4601 (neutral)    Calculate m/z:
FormulaC32H61NO4
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassN-acyl-4-hydroxysphinganines (phytoceramides) [SP0203]
PubChem Compound ID (CID)-
InChIKeyFFHKYPMIVVOGSL-YSBMPCCHSA-N
InChIInChI=1S/C32H61NO4/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-31(36)33-29(28
-34)32(37)30(35)26-24-22-20-12-10-8-6-4-2/h13-16,29-30,32,34-35,37H,3-12,17-28H2
,1-2H3,(H,33,36)/b14-13-,16-15-/t29-,30+,32-/m0/s1
SMILES[C@](CO)([H])(NC(CCCCCCC/C=C\C=C/CCCCCC)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCC
MS Spectra-      Predict MS/MS spectrum ([M-H]-)
StatusActive (generated by computational methods)