In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP02039ABQ
Common NameCer(t14:0/20:1(13Z))
Systematic NameN-(13Z-eicosenoyl)-4R-hydroxytetradecasphinganine
Synonyms-
Exact Mass
553.5070 (neutral)    Calculate m/z:
FormulaC34H67NO4
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassN-acyl-4-hydroxysphinganines (phytoceramides) [SP0203]
PubChem Compound ID (CID)-
InChIKeyUPEPLBUCNSLKII-RHENTLIBSA-N
InChIInChI=1S/C34H67NO4/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/h13-14,31-32,34,36-37,39H,3-12,1
5-30H2,1-2H3,(H,35,38)/b14-13-/t31-,32+,34-/m0/s1
SMILES[C@](CO)([H])(NC(CCCCCCCCCCC/C=C\CCCCCC)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCC
MS Spectra-      Predict MS/MS spectrum ([M-H]-)
StatusActive (generated by computational methods)