Structure Database (LMSD)
Common Name
Fuc-GD1b(d18:1/26:1(17Z))
Systematic Name
Fucα1-2Galβ1-3GalNAcβ1-4(NeuAcα2-8NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
Synonyms
LM ID
LMSP0601BI08
Formula
Exact Mass
Calculate m/z
2093.139541
Sum Composition
Status
Active (generated by computational methods)
3D model of Fuc-GD1b(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)
GDHKUXBSADIAQI-CRVWQMMUSA-N
InChi (Click to copy)
InChI=1S/C98H172N4O43/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-68(116)102-58(59(112)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)53-132-91-81(126)79(124)83(66(51-107)136-91)138-93-82(127)88(145-98(96(130)131)46-61(114)70(100-56(5)110)87(144-98)76(121)65(50-106)142-97(95(128)129)45-60(113)69(99-55(4)109)86(143-97)73(118)62(115)47-103)84(67(52-108)137-93)139-90-71(101-57(6)111)85(75(120)64(49-105)134-90)140-94-89(78(123)74(119)63(48-104)135-94)141-92-80(125)77(122)72(117)54(3)133-92/h21-22,41,43,54,58-67,69-94,103-108,112-115,117-127H,7-20,23-40,42,44-53H2,1-6H3,(H,99,109)(H,100,110)(H,101,111)(H,102,116)(H,128,129)(H,130,131)/b22-21-,43-41+/t54-,58-,59+,60-,61-,62+,63+,64+,65+,66+,67+,69+,70+,71+,72+,73+,74-,75-,76+,77+,78-,79+,80-,81+,82+,83+,84-,85+,86+,87+,88+,89+,90-,91+,92+,93-,94-,97+,98-/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]4[C@@H](O)[C@H](O)[C@H](O)[C@H](C)O4)[C@@H](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)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(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
145
Rings
7
Aromatic Rings
0
Rotatable Bonds
68
Van der Waals Molecular Volume
2018.29
Topological Polar Surface Area
759.54
Hydrogen Bond Donors
27
Hydrogen Bond Acceptors
47
logP
11.04
Molar Refractivity
531.25
Admin
Created at
-
Updated at
26th Aug 2021