In-Silico Structure database (LMISSD)

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LM IDLMSP0505CN08
Common Name-
Systematic NameFucα1-4GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-
Cer(d18:1/26:1(17Z))
Synonyms-
Exact Mass
1860.0860 (neutral)    Calculate m/z:
FormulaC90H161N3O36
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalβ1-4GlcNAcβ1-3Galβ1-4Glc- (Neolacto series) [SP0505]
PubChem Compound ID (CID)44261491
InChIKeyHCXIERVXIKPMAM-MIGDHWKXSA-N
InChIInChI=1S/C90H161N3O36/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-
36-38-40-42-44-62(102)93-55(56(101)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)50
-116-86-75(113)72(110)79(60(48-97)123-86)125-89-76(114)83(68(106)57(45-94)119-89
)129-85-64(92-54(6)100)81(127-88-74(112)71(109)66(104)52(4)118-88)80(61(49-98)12
2-85)126-90-77(115)82(67(105)58(46-95)120-90)128-84-63(91-53(5)99)69(107)78(59(4
7-96)121-84)124-87-73(111)70(108)65(103)51(3)117-87/h21-22,41,43,51-52,55-61,63-
90,94-98,101,103-115H,7-20,23-40,42,44-50H2,1-6H3,(H,91,99)(H,92,100)(H,93,102)/
b22-21-,43-41+/t51?,52?,55-,56+,57?,58?,59?,60?,61?,63?,64?,65+,66+,67-,68-,69+,
70?,71?,72+,73-,74-,75?,76?,77?,78+,79+,80+,81+,82-,83-,84-,85-,86+,87+,88+,89-,
90-/m0/s1
SMILESCC(=O)NC1[C@@H](O[C@H]2OC(C)[C@@H](O)C(O)[C@@H]2O)[C@H](O[C@@H]2OC(CO)[C@H](O)[C
@H](O[C@@H]3OC(CO)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O)C3NC(C)=O)C2O
)C(CO)O[C@H]1O[C@H]1[C@@H](O)C(CO)O[C@@H](O[C@@H]2C(CO)O[C@@H](OC[C@H](NC(=O)CCC
CCCCCCCCCCCC/C=C\CCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@H]2O)C1O
MS Spectra-     
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms129Rings7Aromatic Rings0Rotatable Bonds60
 van der Waals
Molecular Volume
1815.28Topological Polar
Surface Area
615.38Hydrogen
Bond Donors
22Hydrogen
Bond Acceptors
36
 logP12.66Molar
Refractivity
482.32