In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP02039ABW
Common NameCer(t14:0/20:4(5Z,8Z,10E,14Z))
Systematic NameN-(5Z,8Z,10E,14Z-eicosatetraenoyl)-4R-hydroxytetradecasphinganine
Synonyms-
Exact Mass
547.4601 (neutral)    Calculate m/z:
FormulaC34H61NO4
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassN-acyl-4-hydroxysphinganines (phytoceramides) [SP0203]
PubChem Compound ID (CID)-
InChIKeyVGJJOSCAYPUJNV-AEUFWBTJSA-N
InChIInChI=1S/C34H61NO4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-29-33(38)35
-31(30-36)34(39)32(37)28-26-24-22-12-10-8-6-4-2/h11,13,16-19,21,23,31-32,34,36-3
7,39H,3-10,12,14-15,20,22,24-30H2,1-2H3,(H,35,38)/b13-11-,17-16+,19-18-,23-21-/t
31-,32+,34-/m0/s1
SMILES[C@](CO)([H])(NC(CCC/C=C\C/C=C\C=C\CC/C=C\CCCCC)=O)[C@]([H])(O)[C@H](O)CCCCCCCCC
C
MS Spectra-      Predict MS/MS spectrum ([M-H]-)
StatusActive (generated by computational methods)