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
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
Other Databases
PubChem CID
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