Structure Database (LMSD)
Common Name
type II A antigen(d18:1/18:0)
Systematic Name
GalNAcα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0505CU02
Formula
Exact Mass
Calculate m/z
1603.918527
Sum Composition
Status
Active (generated by computational methods)
3D model of type II A antigen(d18:1/18:0)
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)
HBXFGFOHPIMAMH-NBMBFRNDSA-N
InChi (Click to copy)
InChI=1S/C76H137N3O32/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-52(88)79-45(46(87)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)41-100-73-64(98)62(96)67(51(40-84)106-73)107-75-65(99)68(57(91)48(37-81)103-75)109-72-54(78-44(5)86)60(94)66(50(39-83)105-72)108-76-70(111-74-63(97)61(95)55(89)42(3)101-74)69(58(92)49(38-82)104-76)110-71-53(77-43(4)85)59(93)56(90)47(36-80)102-71/h32,34,42,45-51,53-76,80-84,87,89-99H,6-31,33,35-41H2,1-5H3,(H,77,85)(H,78,86)(H,79,88)/b34-32+/t42-,45+,46-,47-,48-,49-,50-,51-,53-,54-,55-,56+,57+,58+,59-,60-,61-,62-,63+,64-,65-,66-,67-,68+,69+,70-,71-,72+,73-,74-,75+,76+/m1/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](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(=O)C)[C@H]4O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
111
Rings
6
Aromatic Rings
0
Rotatable Bonds
51
Van der Waals Molecular Volume
1552.92
Topological Polar Surface Area
554.39
Hydrogen Bond Donors
20
Hydrogen Bond Acceptors
32
logP
9.48
Molar Refractivity
411.70
Admin
Created at
-
Updated at
26th Jul 2021