In-Silico Structure database (LMISSD)

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LM IDLMSP0502AA04
Common Name-
Systematic NameGalα1-4Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms-
Exact Mass
1107.7645 (neutral)    Calculate m/z:
FormulaC58H109NO18
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalα1-4Galβ1-4Glc- (Globo series) [SP0502]
PubChem Compound ID (CID)44260167
InChIKeyIPRFVQMZNCETMH-NUYSEZEOSA-N
InChIInChI=1S/C58H109NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-
46(64)59-41(42(63)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)40-72-56-52(70)49(67)
54(44(38-61)74-56)77-58-53(71)50(68)55(45(39-62)75-58)76-57-51(69)48(66)47(65)43
(37-60)73-57/h33,35,41-45,47-58,60-63,65-71H,3-32,34,36-40H2,1-2H3,(H,59,64)/b35
-33+/t41-,42+,43?,44?,45?,47-,48-,49+,50+,51?,52?,53?,54+,55-,56+,57?,58-/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
MS Spectra-     
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms77Rings3Aromatic Rings0Rotatable Bonds45
 van der Waals
Molecular Volume
1138.82Topological Polar
Surface Area
313.22Hydrogen
Bond Donors
12Hydrogen
Bond Acceptors
18
 logP11.38Molar
Refractivity
301.82