Structure Database (LMSD)
Common Name
Fuc-GD1b(d18:1/18:0)
Systematic Name
Fucα1-2GalNAcβ1-4(NeuAcα2-8NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0601CG02
Formula
Exact Mass
Calculate m/z
1820.977166
Sum Composition
Status
Computationally Generated
3D model of Fuc-GD1b(d18:1/18:0)
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)
UXGPAVQCCICAQP-RQUSFOFISA-N
InChi (Click to copy)
InChI=1S/C84H148N4O38/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-58(101)87-49(50(97)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)44-116-79-70(110)68(108)72(56(42-92)119-79)121-80-71(111)76(73(57(43-93)120-80)122-78-61(66(106)64(104)54(40-90)118-78)88(48(6)96)77-69(109)67(107)62(102)45(3)117-77)126-84(82(114)115)38-52(99)60(86-47(5)95)75(125-84)65(105)55(41-91)123-83(81(112)113)37-51(98)59(85-46(4)94)74(124-83)63(103)53(100)39-89/h33,35,45,49-57,59-80,89-93,97-100,102-111H,7-32,34,36-44H2,1-6H3,(H,85,94)(H,86,95)(H,87,101)(H,112,113)(H,114,115)/b35-33+/t45-,49-,50+,51-,52-,53+,54+,55+,56+,57+,59+,60+,61+,62+,63+,64-,65+,66+,67+,68+,69-,70+,71+,72+,73-,74+,75+,76+,77-,78-,79+,80-,83+,84-/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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
126
Rings
6
Aromatic Rings
0
Rotatable Bonds
57
Van der Waals Molecular Volume
1747.14
Topological Polar Surface Area
680.53
Hydrogen Bond Donors
24
Hydrogen Bond Acceptors
42
logP
8.29
Molar Refractivity
458.56
Admin
Created at
-
Updated at
26th Aug 2021