Structure Database (LMSD)
Common Name
Gal-GD1b(d18:1/22:0)
Systematic Name
Galα1-3Galβ1-3GalNAcβ1-4(NeuAcα2-8NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0601BH04
Formula
Exact Mass
Calculate m/z
2055.087506
Sum Composition
Status
Active (generated by computational methods)
3D model of Gal-GD1b(d18:1/22:0)
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)
KQRHVPCGUJDUAP-BVPAIOMASA-N
InChi (Click to copy)
InChI=1S/C94H166N4O44/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-64(113)98-53(54(109)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)49-129-87-76(122)74(120)79(62(47-104)133-87)135-90-78(124)85(142-94(92(127)128)41-56(111)66(96-51(4)107)83(141-94)72(118)61(46-103)139-93(91(125)126)40-55(110)65(95-50(3)106)82(140-93)68(114)57(112)42-99)80(63(48-105)134-90)136-86-67(97-52(5)108)81(70(116)59(44-101)130-86)137-89-77(123)84(71(117)60(45-102)132-89)138-88-75(121)73(119)69(115)58(43-100)131-88/h36,38,53-63,65-90,99-105,109-112,114-124H,6-35,37,39-49H2,1-5H3,(H,95,106)(H,96,107)(H,97,108)(H,98,113)(H,125,126)(H,127,128)/b38-36+/t53-,54+,55-,56-,57+,58+,59+,60+,61+,62+,63+,65+,66+,67+,68+,69-,70-,71-,72+,73-,74+,75+,76+,77+,78+,79+,80-,81+,82+,83+,84-,85+,86-,87+,88-,89-,90-,93+,94-/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@H]4[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O4)[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)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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
142
Rings
7
Aromatic Rings
0
Rotatable Bonds
66
Van der Waals Molecular Volume
1960.52
Topological Polar Surface Area
779.77
Hydrogen Bond Donors
28
Hydrogen Bond Acceptors
48
logP
8.96
Molar Refractivity
514.78
Admin
Created at
-
Updated at
26th Aug 2021