In-Silico Structure database (LMISSD)

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LM IDLMSP0505CH06
Common Name-
Systematic NameGalβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-
3Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms-
Exact Mass
2389.2867 (neutral)    Calculate m/z:
FormulaC110H196N4O51
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalβ1-4GlcNAcβ1-3Galβ1-4Glc- (Neolacto series) [SP0505]
PubChem Compound ID (CID)44261449
InChIKeyCDWFWAUFTUFCQB-SSFKQJKUSA-N
InChIInChI=1S/C110H196N4O51/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-3
5-37-39-41-43-45-70(127)114-60(61(126)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2
)54-146-104-88(142)84(138)93(67(51-120)156-104)158-109-90(144)100(79(133)64(48-1
17)151-109)165-103-73(113-59(7)125)97(162-106-86(140)82(136)75(129)56(4)148-106)
95(69(53-122)155-103)160-110-91(145)98(77(131)65(49-118)152-110)163-101-71(111-5
7(5)123)80(134)92(66(50-119)153-101)157-108-89(143)99(78(132)63(47-116)150-108)1
64-102-72(112-58(6)124)96(161-105-85(139)81(135)74(128)55(3)147-105)94(68(52-121
)154-102)159-107-87(141)83(137)76(130)62(46-115)149-107/h42,44,55-56,60-69,71-11
0,115-122,126,128-145H,8-41,43,45-54H2,1-7H3,(H,111,123)(H,112,124)(H,113,125)(H
,114,127)/b44-42+/t55?,56?,60-,61+,62?,63?,64?,65?,66?,67?,68?,69?,71?,72?,73?,7
4+,75+,76-,77-,78-,79-,80+,81?,82?,83-,84+,85-,86-,87?,88?,89?,90?,91?,92+,93+,9
4+,95+,96+,97+,98-,99-,100-,101-,102-,103-,104+,105+,106+,107-,108-,109-,110-/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)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@
H]2O)C1O
MS Spectra-     
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms165Rings10Aromatic Rings0Rotatable Bonds71
 van der Waals
Molecular Volume
2267.05Topological Polar
Surface Area
867.91Hydrogen
Bond Donors
31Hydrogen
Bond Acceptors
51
 logP11.65Molar
Refractivity
601.06