In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP02039AG9
Common NameCer(t16:0/18:4(9E,11E,13E,15E))
Systematic NameN-(9E,11E,13E,15E-octadecatetraenoyl)-4R-hydroxyhexadecasphinganine
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)-
InChIKeySNOHIKZVTFUUQY-OYCIFQIDSA-N
InChIInChI=1S/C34H61NO4/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-33(38)35-31(30
-36)34(39)32(37)28-26-24-22-20-14-12-10-8-6-4-2/h5,7,9,11,13,15-17,31-32,34,36-3
7,39H,3-4,6,8,10,12,14,18-30H2,1-2H3,(H,35,38)/b7-5+,11-9+,15-13+,17-16+/t31-,32
+,34-/m0/s1
SMILES[C@](CO)([H])(NC(CCCCCCC/C=C/C=C/C=C/C=C/CC)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCCCC
MS Spectra-      Predict MS/MS spectrum ([M-H]-)
StatusActive (generated by computational methods)