Structure Database (LMSD)
Common Name
type IV A antigen(d18:1/18:0)
Systematic Name
GalNAcα1-3(Fucα1-2)Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0502AJ02
Formula
Exact Mass
Calculate m/z
1765.971352
Sum Composition
Status
Active (generated by computational methods)
3D model of type IV A antigen(d18:1/18:0)
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)
QXWAZGIJBVZJKW-HJXNVCANSA-N
InChi (Click to copy)
InChI=1S/C82H147N3O37/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-54(95)85-46(47(94)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)42-109-78-67(106)64(103)70(52(40-90)115-78)117-80-68(107)65(104)71(53(41-91)116-80)118-81-69(108)73(60(99)50(38-88)113-81)120-77-56(84-45(5)93)72(59(98)49(37-87)112-77)119-82-75(122-79-66(105)63(102)57(96)43(3)110-79)74(61(100)51(39-89)114-82)121-76-55(83-44(4)92)62(101)58(97)48(36-86)111-76/h32,34,43,46-53,55-82,86-91,94,96-108H,6-31,33,35-42H2,1-5H3,(H,83,92)(H,84,93)(H,85,95)/b34-32+/t43-,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]6NC(=O)C)[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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
122
Rings
7
Aromatic Rings
0
Rotatable Bonds
54
Van der Waals Molecular Volume
1688.31
Topological Polar Surface Area
635.61
Hydrogen Bond Donors
23
Hydrogen Bond Acceptors
37
logP
9.02
Molar Refractivity
447.38
Reactions
Filter by species:
ⓘ
Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
Click on an edge to display the reaction(s).
Admin
Created at
-
Updated at
26th Jul 2021