In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP0501AC07
Common NameGalCer(d18:1/24:1(15Z))
Systematic NameGalβ-Cer(d18:1/24:1(15Z))
Synonyms-
Exact Mass
809.6745 (neutral)    Calculate m/z:
FormulaC48H91NO8
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassSimple Glc series [SP0501]
PubChem Compound ID (CID)44260154
InChIKeyWBOZIXHPUPAOIA-FBAIHPJSSA-N
InChIInChI=1S/C48H91NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36
-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-2
7-25-16-14-12-10-8-6-4-2/h17-18,35,37,41-43,45-48,50-51,53-55H,3-16,19-34,36,38-
40H2,1-2H3,(H,49,52)/b18-17-,37-35+/t41-,42+,43?,45-,46-,47?,48+/m0/s1
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1O)[C@H](
O)/C=C/CCCCCCCCCCCCC
MS Spectra-     
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms57Rings1Aromatic Rings0Rotatable Bonds40
 van der Waals
Molecular Volume
900.00Topological Polar
Surface Area
150.78Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
8
 logP12.86Molar
Refractivity
239.59