Structure Database (LMSD)
Common Name
GT2(d18:1/26:0)
Systematic Name
GalNAcβ1-4(NeuAcα2-8NeuAcα2-8NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms
LM ID
LMSP0601AO06
Formula
Exact Mass
Calculate m/z
2078.139875
Sum Composition
Status
Active (generated by computational methods)
No other lipid differing only in stereochemistry/bond geometry found
3D model of GT2(d18:1/26:0)
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)
AKJZASNVZXDDQJ-CTELTEJBSA-N
InChi (Click to copy)
InChI=1S/C97H171N5O42/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-70(118)102-59(60(113)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)54-133-90-81(125)80(124)83(68(52-107)135-90)137-91-82(126)88(84(69(53-108)136-91)138-89-74(101-58(6)112)79(123)76(120)65(49-104)134-89)144-97(94(131)132)47-63(116)73(100-57(5)111)87(143-97)78(122)67(51-106)140-96(93(129)130)46-62(115)72(99-56(4)110)86(142-96)77(121)66(50-105)139-95(92(127)128)45-61(114)71(98-55(3)109)85(141-95)75(119)64(117)48-103/h41,43,59-69,71-91,103-108,113-117,119-126H,7-40,42,44-54H2,1-6H3,(H,98,109)(H,99,110)(H,100,111)(H,101,112)(H,102,118)(H,127,128)(H,129,130)(H,131,132)/b43-41+/t59-,60+,61-,62-,63-,64+,65+,66+,67+,68+,69+,71+,72+,73+,74+,75+,76-,77+,78+,79+,80+,81+,82+,83+,84-,85+,86+,87+,88+,89-,90+,91-,95+,96+,97-/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)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(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
144
Rings
6
Aromatic Rings
0
Rotatable Bonds
71
Van der Waals Molecular Volume
2012.92
Topological Polar Surface Area
764.95
Hydrogen Bond Donors
27
Hydrogen Bond Acceptors
47
logP
10.62
Molar Refractivity
526.87
Reactions
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Admin
Created at
-
Updated at
25th Aug 2021