Structure Database (LMSD)
Common Name
type II A antigen(d18:1/26:0)
Systematic Name
GalNAcα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms
LM ID
LMSP0505CU06
Formula
Exact Mass
Calculate m/z
1716.043727
Sum Composition
Status
Active (generated by computational methods)
3D model of type II A antigen(d18:1/26:0)
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)
MSSFWSNQXXOVBT-KFRAPWBRSA-N
InChi (Click to copy)
InChI=1S/C84H153N3O32/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-60(96)87-53(54(95)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)49-108-81-72(106)70(104)75(59(48-92)114-81)115-83-73(107)76(65(99)56(45-89)111-83)117-80-62(86-52(5)94)68(102)74(58(47-91)113-80)116-84-78(119-82-71(105)69(103)63(97)50(3)109-82)77(66(100)57(46-90)112-84)118-79-61(85-51(4)93)67(101)64(98)55(44-88)110-79/h40,42,50,53-59,61-84,88-92,95,97-107H,6-39,41,43-49H2,1-5H3,(H,85,93)(H,86,94)(H,87,96)/b42-40+/t50-,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-,83+,84+/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(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
119
Rings
6
Aromatic Rings
0
Rotatable Bonds
59
Van der Waals Molecular Volume
1691.32
Topological Polar Surface Area
554.39
Hydrogen Bond Donors
20
Hydrogen Bond Acceptors
32
logP
12.60
Molar Refractivity
448.63
Admin
Created at
-
Updated at
26th Jul 2021