Structure Database (LMSD)
Common Name
GP1c(d18:1/18:0)
Systematic Name
NeuAcα2-8NeuAcα2-3Galβ1-3GalNAcβ1-4(NeuAcα2-8NeuAcα2-8NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0601AX02
Formula
Exact Mass
Calculate m/z
2710.258338
Sum Composition
Status
Active (generated by computational methods)
3D model of GP1c(d18:1/18:0)
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
JPYZEAZLFPHOKH-GMEISDBVSA-N
InChi (Click to copy)
InChI=1S/C117H199N7O63/c1-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-76(148)124-60(61(140)37-35-33-31-29-27-25-22-20-18-16-14-12-10-2)53-170-105-91(157)90(156)94(74(51-132)173-105)175-107-93(159)103(187-117(112(168)169)43-66(145)81(122-58(7)138)101(185-117)89(155)73(50-131)180-115(110(164)165)41-64(143)79(120-56(5)136)99(183-115)87(153)71(48-129)178-113(108(160)161)39-62(141)77(118-54(3)134)97(181-113)83(149)67(146)44-125)95(75(52-133)174-107)176-104-82(123-59(8)139)96(85(151)69(46-127)171-104)177-106-92(158)102(86(152)70(47-128)172-106)186-116(111(166)167)42-65(144)80(121-57(6)137)100(184-116)88(154)72(49-130)179-114(109(162)163)40-63(142)78(119-55(4)135)98(182-114)84(150)68(147)45-126/h35,37,60-75,77-107,125-133,140-147,149-159H,9-34,36,38-53H2,1-8H3,(H,118,134)(H,119,135)(H,120,136)(H,121,137)(H,122,138)(H,123,139)(H,124,148)(H,160,161)(H,162,163)(H,164,165)(H,166,167)(H,168,169)/b37-35+/t60-,61+,62-,63-,64-,65-,66-,67+,68+,69+,70+,71+,72+,73+,74+,75+,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-,113+,114+,115+,116-,117-/m0/s1
SMILES (Click to copy)
[C@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@@H]([C@@H]([C@@H]([C@H]3NC(C)=O)O[C@H]3[C@H](O)[C@@H](O[C@]4(O[C@@]([H])([C@H](O)[C@H](O[C@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C5)C(O)=O)CO)[C@H](NC(=O)C)[C@@H](O)C4)C(O)=O)[C@@H](O)[C@@H](CO)O3)O)CO)[C@H](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O[C@]4(O[C@@]([H])([C@H](O)[C@H](O[C@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C5)C(O)=O)CO)[C@H](NC(=O)C)[C@@H](O)C4)C(O)=O)CO)[C@H](NC(=O)C)[C@@H](O)C3)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
187
Rings
9
Aromatic Rings
0
Rotatable Bonds
80
Van der Waals Molecular Volume
2517.87
Topological Polar Surface Area
1141.41
Hydrogen Bond Donors
40
Hydrogen Bond Acceptors
70
logP
5.39
Molar Refractivity
655.61
Reactions
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Admin
Created at
-
Updated at
26th Aug 2021