Structure Database (LMSD)
Common Name
type II B antigen(d18:1/18:0)
Systematic Name
Galα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0505AE02
Formula
Exact Mass
Calculate m/z
1562.891978
Sum Composition
Status
Active (generated by computational methods)
3D model of type II B antigen(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)
VQXPYBPJZYTRBZ-BWEMREPMSA-N
InChi (Click to copy)
InChI=1S/C74H134N2O32/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-50(84)76-43(44(83)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)40-97-70-62(95)59(92)65(49(39-81)103-70)104-73-63(96)66(54(87)46(36-78)100-73)106-69-51(75-42(4)82)56(89)64(48(38-80)102-69)105-74-68(108-71-60(93)57(90)52(85)41(3)98-71)67(55(88)47(37-79)101-74)107-72-61(94)58(91)53(86)45(35-77)99-72/h31,33,41,43-49,51-74,77-81,83,85-96H,5-30,32,34-40H2,1-4H3,(H,75,82)(H,76,84)/b33-31+/t41-,43+,44-,45-,46-,47-,48-,49-,51-,52-,53+,54+,55+,56-,57-,58+,59-,60+,61-,62-,63-,64-,65-,66+,67+,68-,69+,70-,71-,72-,73+,74+/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]5O)[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
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
108
Rings
6
Aromatic Rings
0
Rotatable Bonds
50
Van der Waals Molecular Volume
1509.96
Topological Polar Surface Area
545.52
Hydrogen Bond Donors
20
Hydrogen Bond Acceptors
32
logP
9.33
Molar Refractivity
400.10
Admin
Created at
-
Updated at
26th Jul 2021