In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP0501AC06
Common NameGalCer(d18:1/26:0)
Systematic NameGalβ-Cer(d18:1/26:0)
Synonyms-
Exact Mass
839.7214 (neutral)    Calculate m/z:
FormulaC50H97NO8
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassSimple Glc series [SP0501]
PubChem Compound ID (CID)44260153
InChIKeyDOIOUJPHIXRQFM-MLRWQCEGSA-N
InChIInChI=1S/C50H97NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34
-36-38-40-46(54)51-43(42-58-50-49(57)48(56)47(55)45(41-52)59-50)44(53)39-37-35-3
3-31-29-27-16-14-12-10-8-6-4-2/h37,39,43-45,47-50,52-53,55-57H,3-36,38,40-42H2,1
-2H3,(H,51,54)/b39-37+/t43-,44+,45?,47-,48-,49?,50+/m0/s1
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1O)NC(=O)CCCCCC
CCCCCCCCCCCCCCCCCCC
MS SpectraView MoNA MS spectra     
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms59Rings1Aromatic Rings0Rotatable Bonds43
 van der Waals
Molecular Volume
937.24Topological Polar
Surface Area
150.78Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
8
 logP13.86Molar
Refractivity
248.92