Structure Database (LMSD)
Common Name
Fuc-GD1b(d18:1/22:0)
Systematic Name
Fucα1-2GalNAcβ1-4(NeuAcα2-8NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0601CG04
Formula
Exact Mass
Calculate m/z
1877.039766
Sum Composition
Status
Active (generated by computational methods)
3D model of Fuc-GD1b(d18:1/22:0)
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)
AZDMAISMLRQKHS-DLSFDZQFSA-N
InChi (Click to copy)
InChI=1S/C88H156N4O38/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-62(105)91-53(54(101)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)48-120-83-74(114)72(112)76(60(46-96)123-83)125-84-75(115)80(77(61(47-97)124-84)126-82-65(70(110)68(108)58(44-94)122-82)92(52(6)100)81-73(113)71(111)66(106)49(3)121-81)130-88(86(118)119)42-56(103)64(90-51(5)99)79(129-88)69(109)59(45-95)127-87(85(116)117)41-55(102)63(89-50(4)98)78(128-87)67(107)57(104)43-93/h37,39,49,53-61,63-84,93-97,101-104,106-115H,7-36,38,40-48H2,1-6H3,(H,89,98)(H,90,99)(H,91,105)(H,116,117)(H,118,119)/b39-37+/t49-,53-,54+,55-,56-,57+,58+,59+,60+,61+,63+,64+,65+,66+,67+,68-,69+,70+,71+,72+,73-,74+,75+,76+,77-,78+,79+,80+,81-,82-,83+,84-,87+,88-/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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
130
Rings
6
Aromatic Rings
0
Rotatable Bonds
61
Van der Waals Molecular Volume
1816.34
Topological Polar Surface Area
680.53
Hydrogen Bond Donors
24
Hydrogen Bond Acceptors
42
logP
9.85
Molar Refractivity
477.03
Admin
Created at
-
Updated at
26th Aug 2021