In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP02029AX7
Common NameCer(d14:0/18:3(6Z,9Z,12Z))
Systematic NameN-(6Z,9Z,12Z-octadecatrienoyl)-tetradecasphinganine
Synonyms-
Exact Mass
505.4495 (neutral)    Calculate m/z:
FormulaC32H59NO3
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassN-acylsphinganines (dihydroceramides) [SP0202]
PubChem Compound ID (CID)-
InChIKeySLSYAIFXLDQYKR-JTHQRABWSA-N
InChIInChI=1S/C32H59NO3/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-32(36)33-30(29
-34)31(35)27-25-23-21-19-12-10-8-6-4-2/h11,13,15-16,18,20,30-31,34-35H,3-10,12,1
4,17,19,21-29H2,1-2H3,(H,33,36)/b13-11-,16-15-,20-18-/t30-,31+/m0/s1
SMILES[C@](CO)([H])(NC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[C@]([H])(O)CCCCCCCCCCC
MS Spectra-      Predict MS/MS spectrum ([M-H]-)
StatusActive (generated by computational methods)