Structure Database (LMSD)
Common Name
GQ1c(d18:1/20:0)
Systematic Name
NeuAcα2-3Galβ1-3GalNAcβ1-4(NeuAcα2-8NeuAcα2-8NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0601AU03
Formula
Exact Mass
Calculate m/z
2447.194219
Sum Composition
Status
Active (generated by computational methods)
3D model of GQ1c(d18:1/20:0)
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)
SFPHQGWDHOLPSK-SHUAISDYSA-N
InChi (Click to copy)
InChI=1S/C108H186N6O55/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-72(135)114-58(59(128)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)52-154-98-85(143)84(142)88(70(50-121)157-98)159-100-87(145)96(89(71(51-122)158-100)160-97-77(113-57(7)127)90(80(138)66(46-117)155-97)161-99-86(144)95(81(139)67(47-118)156-99)168-107(103(150)151)42-62(131)74(110-54(4)124)92(165-107)79(137)65(134)45-116)169-108(104(152)153)43-63(132)76(112-56(6)126)94(167-108)83(141)69(49-120)163-106(102(148)149)41-61(130)75(111-55(5)125)93(166-106)82(140)68(48-119)162-105(101(146)147)40-60(129)73(109-53(3)123)91(164-105)78(136)64(133)44-115/h36,38,58-71,73-100,115-122,128-134,136-145H,8-35,37,39-52H2,1-7H3,(H,109,123)(H,110,124)(H,111,125)(H,112,126)(H,113,127)(H,114,135)(H,146,147)(H,148,149)(H,150,151)(H,152,153)/b38-36+/t58-,59+,60-,61-,62-,63-,64+,65+,66+,67+,68+,69+,70+,71+,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-,105+,106+,107-,108-/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)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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
169
Rings
8
Aromatic Rings
0
Rotatable Bonds
75
Van der Waals Molecular Volume
2298.49
Topological Polar Surface Area
993.79
Hydrogen Bond Donors
35
Hydrogen Bond Acceptors
61
logP
7.00
Molar Refractivity
599.85
Reactions
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Admin
Created at
-
Updated at
26th Aug 2021