In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP02039ABZ
Common NameCer(t14:0/20:4(6E,8Z,11Z,14Z))
Systematic NameN-(6E,8Z,11Z,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)-
InChIKeyZDZAZJDKMZKMSW-UDFCKAKFSA-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/h11,13,15-16,18-21,31-32,34,36-3
7,39H,3-10,12,14,17,22-30H2,1-2H3,(H,35,38)/b13-11-,16-15-,19-18-,21-20+/t31-,32
+,34-/m0/s1
SMILES[C@](CO)([H])(NC(CCCC/C=C/C=C\C/C=C\C/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)