In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP02039ABF
Common NameCer(t14:0/18:3(9Z,12Z,15Z))
Systematic NameN-(9Z,12Z,15Z-octadecatrienoyl)-4R-hydroxytetradecasphinganine
Synonyms-
Exact Mass
521.4444 (neutral)    Calculate m/z:
FormulaC32H59NO4
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassN-acyl-4-hydroxysphinganines (phytoceramides) [SP0203]
PubChem Compound ID (CID)-
InChIKeyUITSREUOGRYXAC-NNCLGOJYSA-N
InChIInChI=1S/C32H59NO4/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/h5,7,11,13,15-16,29-30,32,34-35,37H,3-
4,6,8-10,12,14,17-28H2,1-2H3,(H,33,36)/b7-5-,13-11-,16-15-/t29-,30+,32-/m0/s1
SMILES[C@](CO)([H])(NC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCC
MS Spectra-      Predict MS/MS spectrum ([M-H]-)
StatusActive (generated by computational methods)