Structure Database (LMSD)
Common Name
Fuc-GD1b(d18:1/16:0)
Systematic Name
Fucα1-2GalNAcβ1-4(NeuAcα2-8NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0601CG01
Formula
Exact Mass
Calculate m/z
1792.945866
Sum Composition
Status
Active (generated by computational methods)
3D model of Fuc-GD1b(d18:1/16:0)
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)
ZILWCTLBKLMFFY-UWSJCHPNSA-N
InChi (Click to copy)
InChI=1S/C82H144N4O38/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-48(95)47(85-56(99)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)42-114-77-68(108)66(106)70(54(40-90)117-77)119-78-69(109)74(71(55(41-91)118-78)120-76-59(64(104)62(102)52(38-88)116-76)86(46(6)94)75-67(107)65(105)60(100)43(3)115-75)124-82(80(112)113)36-50(97)58(84-45(5)93)73(123-82)63(103)53(39-89)121-81(79(110)111)35-49(96)57(83-44(4)92)72(122-81)61(101)51(98)37-87/h31,33,43,47-55,57-78,87-91,95-98,100-109H,7-30,32,34-42H2,1-6H3,(H,83,92)(H,84,93)(H,85,99)(H,110,111)(H,112,113)/b33-31+/t43-,47-,48+,49-,50-,51+,52+,53+,54+,55+,57+,58+,59+,60+,61+,62-,63+,64+,65+,66+,67-,68+,69+,70+,71-,72+,73+,74+,75-,76-,77+,78-,81+,82-/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]3N([C@@H]3[C@@H](O)[C@H](O)[C@H](O)[C@H](C)O3)C(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)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)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
124
Rings
6
Aromatic Rings
0
Rotatable Bonds
55
Van der Waals Molecular Volume
1712.54
Topological Polar Surface Area
680.53
Hydrogen Bond Donors
24
Hydrogen Bond Acceptors
42
logP
7.51
Molar Refractivity
449.33
Admin
Created at
-
Updated at
26th Aug 2021