Structure Database (LMSD)
Common Name
type IV B antigen(d18:1/20:0)
Systematic Name
Galα1-3(Fucα1-2)Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0502AK03
Formula
Exact Mass
Calculate m/z
1752.976103
Sum Composition
Status
Computationally Generated
3D model of type IV B antigen(d18:1/20:0)
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)
GGXAHVRERBPDPD-ALCHPRDWSA-N
InChi (Click to copy)
InChI=1S/C82H148N2O37/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-54(93)84-46(47(92)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)43-108-77-67(105)63(101)70(52(41-89)114-77)116-80-68(106)64(102)71(53(42-90)115-80)117-81-69(107)73(59(97)50(39-87)112-81)119-76-55(83-45(4)91)72(58(96)49(38-86)110-76)118-82-75(121-78-65(103)61(99)56(94)44(3)109-78)74(60(98)51(40-88)113-82)120-79-66(104)62(100)57(95)48(37-85)111-79/h33,35,44,46-53,55-82,85-90,92,94-107H,5-32,34,36-43H2,1-4H3,(H,83,91)(H,84,93)/b35-33+/t44-,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+/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]3O[C@H](CO)[C@H](O)[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]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5O[C@H]5O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(=O)C)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
121
Rings
7
Aromatic Rings
0
Rotatable Bonds
55
Van der Waals Molecular Volume
1679.95
Topological Polar Surface Area
626.74
Hydrogen Bond Donors
23
Hydrogen Bond Acceptors
37
logP
9.65
Molar Refractivity
445.02
Admin
Created at
-
Updated at
26th Jul 2021