Structure Database (LMSD)
Common Name
type IV B antigen(d18:1/26:1(17Z))
Systematic Name
Galα1-3(Fucα1-2)Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
Synonyms
LM ID
LMSP0502AK08
Formula
Exact Mass
Calculate m/z
1835.054353
Sum Composition
Status
Active (generated by computational methods)
3D model of type IV B antigen(d18:1/26:1(17Z))
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)
NDUARHLGAUQMOG-LWULNJPASA-N
InChi (Click to copy)
InChI=1S/C88H158N2O37/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-60(99)90-52(53(98)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)49-114-83-73(111)69(107)76(58(47-95)120-83)122-86-74(112)70(108)77(59(48-96)121-86)123-87-75(113)79(65(103)56(45-93)118-87)125-82-61(89-51(4)97)78(64(102)55(44-92)116-82)124-88-81(127-84-71(109)67(105)62(100)50(3)115-84)80(66(104)57(46-94)119-88)126-85-72(110)68(106)63(101)54(43-91)117-85/h19-20,39,41,50,52-59,61-88,91-96,98,100-113H,5-18,21-38,40,42-49H2,1-4H3,(H,89,97)(H,90,99)/b20-19-,41-39+/t50-,52+,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-,85-,86+,87-,88+/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(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
127
Rings
7
Aromatic Rings
0
Rotatable Bonds
60
Van der Waals Molecular Volume
1781.11
Topological Polar Surface Area
626.74
Hydrogen Bond Donors
23
Hydrogen Bond Acceptors
37
logP
11.77
Molar Refractivity
472.62
Admin
Created at
-
Updated at
26th Jul 2021