In-Silico Structure database (LMISSD)

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LM IDLMSP0505CN07
Common Name-
Systematic NameFucα1-4GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-
Cer(d18:1/24:1(15Z))
Synonyms-
Exact Mass
1832.0547 (neutral)    Calculate m/z:
FormulaC88H157N3O36
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalβ1-4GlcNAcβ1-3Galβ1-4Glc- (Neolacto series) [SP0505]
PubChem Compound ID (CID)44261490
InChIKeyBEDCFKPPIJOYOG-OYUWRGLFSA-N
InChIInChI=1S/C88H157N3O36/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-
38-40-42-60(100)91-53(54(99)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)48-114-84
-73(111)70(108)77(58(46-95)121-84)123-87-74(112)81(66(104)55(43-92)117-87)127-83
-62(90-52(6)98)79(125-86-72(110)69(107)64(102)50(4)116-86)78(59(47-96)120-83)124
-88-75(113)80(65(103)56(44-93)118-88)126-82-61(89-51(5)97)67(105)76(57(45-94)119
-82)122-85-71(109)68(106)63(101)49(3)115-85/h21-22,39,41,49-50,53-59,61-88,92-96
,99,101-113H,7-20,23-38,40,42-48H2,1-6H3,(H,89,97)(H,90,98)(H,91,100)/b22-21-,41
-39+/t49?,50?,53-,54+,55?,56?,57?,58?,59?,61?,62?,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-/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
CCCCCCCCCC/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 Atoms127Rings7Aromatic Rings0Rotatable Bonds58
 van der Waals
Molecular Volume
1780.68Topological Polar
Surface Area
615.38Hydrogen
Bond Donors
22Hydrogen
Bond Acceptors
36
 logP11.88Molar
Refractivity
473.09