Structure Database (LMSD)
Common Name
type II B antigen(d18:1/16:0)
Systematic Name
Galα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0505AO01
Formula
Exact Mass
Calculate m/z
1899.992877
Sum Composition
Status
Active (generated by computational methods)
3D model of type II B antigen(d18:1/16:0)
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)
IIMMVNBJTFMQGE-HHLDUAJTSA-N
InChi (Click to copy)
InChI=1S/C86H153N3O42/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-46(99)45(89-54(100)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)41-116-81-69(113)66(110)74(53(40-96)124-81)126-85-71(115)76(60(104)49(36-92)120-85)129-79-55(87-43(4)97)62(106)72(51(38-94)122-79)125-84-70(114)75(59(103)48(35-91)119-84)128-80-56(88-44(5)98)63(107)73(52(39-95)123-80)127-86-78(131-82-67(111)64(108)57(101)42(3)117-82)77(61(105)50(37-93)121-86)130-83-68(112)65(109)58(102)47(34-90)118-83/h30,32,42,45-53,55-86,90-96,99,101-115H,6-29,31,33-41H2,1-5H3,(H,87,97)(H,88,98)(H,89,100)/b32-30+/t42-,45+,46-,47-,48-,49-,50-,51-,52-,53-,55-,56-,57-,58+,59+,60+,61+,62-,63-,64-,65+,66-,67+,68-,69-,70-,71-,72-,73-,74-,75+,76+,77+,78-,79+,80+,81-,82-,83-,84+,85+,86+/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]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
131
Rings
8
Aromatic Rings
0
Rotatable Bonds
55
Van der Waals Molecular Volume
1789.10
Topological Polar Surface Area
716.83
Hydrogen Bond Donors
26
Hydrogen Bond Acceptors
42
logP
7.78
Molar Refractivity
473.83
Admin
Created at
-
Updated at
26th Jul 2021