Structure Database (LMSD)
Common Name
type IV B antigen(d18:1/22:0)
Systematic Name
Galα1-3(Fucα1-2)Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0502AK04
Formula
Exact Mass
Calculate m/z
1781.007403
Sum Composition
Status
Active (generated by computational methods)
3D model of type IV 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
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
KMRIHIFBCCTCNP-IEVWRSMLSA-N
InChi (Click to copy)
InChI=1S/C84H152N2O37/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-56(95)86-48(49(94)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)45-110-79-69(107)65(103)72(54(43-91)116-79)118-82-70(108)66(104)73(55(44-92)117-82)119-83-71(109)75(61(99)52(41-89)114-83)121-78-57(85-47(4)93)74(60(98)51(40-88)112-78)120-84-77(123-80-67(105)63(101)58(96)46(3)111-80)76(62(100)53(42-90)115-84)122-81-68(106)64(102)59(97)50(39-87)113-81/h35,37,46,48-55,57-84,87-92,94,96-109H,5-34,36,38-45H2,1-4H3,(H,85,93)(H,86,95)/b37-35+/t46-,48+,49-,50-,51-,52-,53-,54-,55-,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+,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]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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
123
Rings
7
Aromatic Rings
0
Rotatable Bonds
57
Van der Waals Molecular Volume
1714.55
Topological Polar Surface Area
626.74
Hydrogen Bond Donors
23
Hydrogen Bond Acceptors
37
logP
10.43
Molar Refractivity
454.25
Admin
Created at
-
Updated at
26th Jul 2021