In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP05019I5N
Common NameGlcCer(d14:1(8E)/11:0(2OH[R]))
Systematic NameN-(2R-hydroxyundecanoyl)-1-β-glucosyl-8E-tetradecasphingenine
SynonymsGlcCer(d25:1h); GlcCer(d14:1/11:0h)
Exact Mass
589.4190 (neutral)    Calculate m/z:
FormulaC31H59NO9
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassSimple Glc series [SP0501]
PubChem Compound ID (CID)-
InChIKeyQTYFZFWJQVOBHW-XKGCQMOYSA-N
InChIInChI=1S/C31H59NO9/c1-3-5-7-9-11-12-14-15-17-19-24(34)23(22-40-31-29(38)28(37)27
(36)26(21-33)41-31)32-30(39)25(35)20-18-16-13-10-8-6-4-2/h11-12,23-29,31,33-38H,
3-10,13-22H2,1-2H3,(H,32,39)/b12-11+/t23-,24+,25+,26+,27+,28?,29?,31+/m0/s1
SMILES[C@](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)([H])(NC([C@H](O)CCCCCCCCC)=O)[C@]([H])
(O)CCCC/C=C/CCCCC
MS Spectra-     
StatusActive (generated by computational methods)