In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP0502AA05
Common Name-
Systematic NameGalα1-4Galβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms-
Exact Mass
1135.7958 (neutral)    Calculate m/z:
FormulaC60H113NO18
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalα1-4Galβ1-4Glc- (Globo series) [SP0502]
PubChem Compound ID (CID)44260168
InChIKeyMRVRZXMLIKCXOT-YCQXZRAVSA-N
InChIInChI=1S/C60H113NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-
36-38-48(66)61-43(44(65)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)42-74-58-54(72)
51(69)56(46(40-63)76-58)79-60-55(73)52(70)57(47(41-64)77-60)78-59-53(71)50(68)49
(67)45(39-62)75-59/h35,37,43-47,49-60,62-65,67-73H,3-34,36,38-42H2,1-2H3,(H,61,6
6)/b37-35+/t43-,44+,45?,46?,47?,49-,50-,51+,52+,53?,54?,55?,56+,57-,58+,59?,60-/
m0/s1
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@
H]3OC(CO)[C@H](O)[C@H](O)C3O)[C@H](O)C2O)[C@H](O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCC
CC
MS Spectra-     
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms79Rings3Aromatic Rings0Rotatable Bonds47
 van der Waals
Molecular Volume
1173.42Topological Polar
Surface Area
313.22Hydrogen
Bond Donors
12Hydrogen
Bond Acceptors
18
 logP12.16Molar
Refractivity
311.05