Structure Database (LMSD)
Common Name
Fuc-GD1b(d18:1/20:0)
Systematic Name
Fucα1-2GalNAcβ1-4(NeuAcα2-8NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0601CG03
Formula
Exact Mass
Calculate m/z
1849.008466
Sum Composition
Status
Active (generated by computational methods)
3D model of Fuc-GD1b(d18:1/20:0)
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)
XXGWBCIVUDQORC-MZVMLNTESA-N
InChi (Click to copy)
InChI=1S/C86H152N4O38/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-60(103)89-51(52(99)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)46-118-81-72(112)70(110)74(58(44-94)121-81)123-82-73(113)78(75(59(45-95)122-82)124-80-63(68(108)66(106)56(42-92)120-80)90(50(6)98)79-71(111)69(109)64(104)47(3)119-79)128-86(84(116)117)40-54(101)62(88-49(5)97)77(127-86)67(107)57(43-93)125-85(83(114)115)39-53(100)61(87-48(4)96)76(126-85)65(105)55(102)41-91/h35,37,47,51-59,61-82,91-95,99-102,104-113H,7-34,36,38-46H2,1-6H3,(H,87,96)(H,88,97)(H,89,103)(H,114,115)(H,116,117)/b37-35+/t47-,51-,52+,53-,54-,55+,56+,57+,58+,59+,61+,62+,63+,64+,65+,66-,67+,68+,69+,70+,71-,72+,73+,74+,75-,76+,77+,78+,79-,80-,81+,82-,85+,86-/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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
128
Rings
6
Aromatic Rings
0
Rotatable Bonds
59
Van der Waals Molecular Volume
1781.74
Topological Polar Surface Area
680.53
Hydrogen Bond Donors
24
Hydrogen Bond Acceptors
42
logP
9.07
Molar Refractivity
467.79
Admin
Created at
-
Updated at
26th Aug 2021