Structure Database (LMSD)
Common Name
type II B antigen(d18:1/22:0)
Systematic Name
Galα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0505AE04
Formula
Exact Mass
Calculate m/z
1618.954578
Sum Composition
Status
Active (generated by computational methods)
3D model of type II B antigen(d18:1/22:0)
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)
HAUZOAFRCMFDAG-AWOQRUSTSA-N
InChi (Click to copy)
InChI=1S/C78H142N2O32/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-54(88)80-47(48(87)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)44-101-74-66(99)63(96)69(53(43-85)107-74)108-77-67(100)70(58(91)50(40-82)104-77)110-73-55(79-46(4)86)60(93)68(52(42-84)106-73)109-78-72(112-75-64(97)61(94)56(89)45(3)102-75)71(59(92)51(41-83)105-78)111-76-65(98)62(95)57(90)49(39-81)103-76/h35,37,45,47-53,55-78,81-85,87,89-100H,5-34,36,38-44H2,1-4H3,(H,79,86)(H,80,88)/b37-35+/t45-,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+/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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
112
Rings
6
Aromatic Rings
0
Rotatable Bonds
54
Van der Waals Molecular Volume
1579.16
Topological Polar Surface Area
545.52
Hydrogen Bond Donors
20
Hydrogen Bond Acceptors
32
logP
10.89
Molar Refractivity
418.57
Admin
Created at
-
Updated at
26th Jul 2021