In-Silico Structure database (LMISSD)

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LM IDLMSP0505CL06
Common Name-
Systematic NameGalβ1-4GlcNAcβ1-3(Fucα1-2Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-
4Glcβ-Cer(d18:1/26:0)
Synonyms-
Exact Mass
2243.2288 (neutral)    Calculate m/z:
FormulaC104H186N4O47
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalβ1-4GlcNAcβ1-3Galβ1-4Glc- (Neolacto series) [SP0505]
PubChem Compound ID (CID)44261481
InChIKeyBSSFOODVTSCQBU-PRXWESCVSA-N
InChIInChI=1S/C104H186N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34
-36-38-40-42-44-68(120)108-58(59(119)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)
52-138-99-86(135)83(132)92(66(51-115)147-99)151-102-87(136)93(75(124)62(47-111)1
42-102)153-97-71(107-57(6)118)79(128)90(65(50-114)146-97)150-103-88(137)94(154-9
8-70(106-56(5)117)78(127)89(64(49-113)145-98)149-101-85(134)81(130)73(122)60(45-
109)141-101)76(125)67(148-103)53-139-96-69(105-55(4)116)77(126)91(63(48-112)144-
96)152-104-95(82(131)74(123)61(46-110)143-104)155-100-84(133)80(129)72(121)54(3)
140-100/h41,43,54,58-67,69-104,109-115,119,121-137H,7-40,42,44-53H2,1-6H3,(H,105
,116)(H,106,117)(H,107,118)(H,108,120)/b43-41+/t54?,58-,59+,60?,61?,62?,63?,64?,
65?,66?,67?,69?,70?,71?,72+,73-,74-,75-,76-,77+,78+,79+,80?,81-,82-,83+,84-,85?,
86?,87?,88?,89+,90+,91+,92+,93-,94-,95?,96+,97-,98-,99+,100+,101-,102-,103-,104-
/m0/s1
SMILESCC1O[C@@H](OC2[C@@H](O[C@H]3C(CO)O[C@H](OCC4O[C@H](O[C@H]5C(CO)O[C@H](O[C@H]6C(O
)[C@@H](O[C@H]7C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@@H](O)/C=
C/CCCCCCCCCCCCC)C(O)[C@@H]7O)OC(CO)[C@H]6O)C(NC(C)=O)[C@@H]5O)C(O)[C@H](O[C@H]5O
C(CO)[C@H](O[C@H]6OC(CO)[C@@H](O)[C@@H](O)C6O)[C@@H](O)C5NC(C)=O)[C@@H]4O)C(NC(C
)=O)[C@@H]3O)OC(CO)[C@@H](O)[C@H]2O)[C@H](O)C(O)[C@H]1O
MS Spectra-     
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms155Rings9Aromatic Rings0Rotatable Bonds69
 van der Waals
Molecular Volume
2140.45Topological Polar
Surface Area
806.92Hydrogen
Bond Donors
29Hydrogen
Bond Acceptors
47
 logP11.36Molar
Refractivity
567.28