In-Silico Structure database (LMISSD)

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LM IDLMSP0505CH05
Common Name-
Systematic NameGalβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-
3Galβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms-
Exact Mass
2361.2554 (neutral)    Calculate m/z:
FormulaC108H192N4O51
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalβ1-4GlcNAcβ1-3Galβ1-4Glc- (Neolacto series) [SP0505]
PubChem Compound ID (CID)44261448
InChIKeyYPNVLMJXPAVTEC-FDVKBUEVSA-N
InChIInChI=1S/C108H192N4O51/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-3
7-39-41-43-68(125)112-58(59(124)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)52-14
4-102-86(140)82(136)91(65(49-118)154-102)156-107-88(142)98(77(131)62(46-115)149-
107)163-101-71(111-57(7)123)95(160-104-84(138)80(134)73(127)54(4)146-104)93(67(5
1-120)153-101)158-108-89(143)96(75(129)63(47-116)150-108)161-99-69(109-55(5)121)
78(132)90(64(48-117)151-99)155-106-87(141)97(76(130)61(45-114)148-106)162-100-70
(110-56(6)122)94(159-103-83(137)79(133)72(126)53(3)145-103)92(66(50-119)152-100)
157-105-85(139)81(135)74(128)60(44-113)147-105/h40,42,53-54,58-67,69-108,113-120
,124,126-143H,8-39,41,43-52H2,1-7H3,(H,109,121)(H,110,122)(H,111,123)(H,112,125)
/b42-40+/t53?,54?,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+,105-,106-,107-,108-/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(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H
]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4
O)[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)CCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@H]
2O)C1O
MS Spectra-     
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms163Rings10Aromatic Rings0Rotatable Bonds69
 van der Waals
Molecular Volume
2232.45Topological Polar
Surface Area
867.91Hydrogen
Bond Donors
31Hydrogen
Bond Acceptors
51
 logP10.87Molar
Refractivity
591.83