Structure Database (LMSD)
Common Name
GD1a (NeuAc/NeuGc)(d18:1/26:1(17Z))
Systematic Name
NeuAcα2-3Galβ1-3GalNAcβ1-4(NeuGcα2-3)Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
Synonyms
LM ID
LMSP0601BV08
Formula
Exact Mass
Calculate m/z
1963.076546
Sum Composition
Status
Active (generated by computational methods)
3D model of GD1a (NeuAc/NeuGc)(d18:1/26:1(17Z))
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)
BRECGCWCPYRJTR-KZSCXJDGSA-N
InChi (Click to copy)
InChI=1S/C92H162N4O40/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-65(111)95-55(56(106)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)52-125-86-75(118)74(117)78(63(49-101)128-86)130-88-77(120)84(136-92(90(123)124)44-58(108)68(96-66(112)51-103)82(134-92)71(114)60(110)46-98)79(64(50-102)129-88)131-85-69(94-54(4)105)80(72(115)61(47-99)126-85)132-87-76(119)83(73(116)62(48-100)127-87)135-91(89(121)122)43-57(107)67(93-53(3)104)81(133-91)70(113)59(109)45-97/h19-20,39,41,55-64,67-88,97-103,106-110,113-120H,5-18,21-38,40,42-52H2,1-4H3,(H,93,104)(H,94,105)(H,95,111)(H,96,112)(H,121,122)(H,123,124)/b20-19-,41-39+/t55-,56+,57-,58-,59+,60+,61+,62+,63+,64+,67+,68+,69+,70+,71+,72-,73-,74+,75+,76+,77+,78+,79-,80+,81+,82+,83-,84+,85-,86+,87-,88-,91-,92-/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](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[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)[C@H]4O)[C@H]3NC(=O)C)[C@H](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)CO)[C@@H](O)C3)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
136
Rings
6
Aromatic Rings
0
Rotatable Bonds
67
Van der Waals Molecular Volume
1900.48
Topological Polar Surface Area
718.78
Hydrogen Bond Donors
26
Hydrogen Bond Acceptors
40
logP
10.02
Molar Refractivity
499.37
Admin
Created at
-
Updated at
26th Jul 2021