Structure Database (LMSD)
Common Name
type III A antigen(d18:1/18:0)
Systematic Name
GalNAcα1-3(Fucα1-2)Galβ1-3GalNAcα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0505AJ02
Formula
Exact Mass
Calculate m/z
2115.108636
Sum Composition
Status
Active (generated by computational methods)
3D model of type III 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)
BIWRNHNXGSMTPV-FLTYAYROSA-N
InChi (Click to copy)
InChI=1S/C96H170N4O46/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-60(112)100-51(52(111)36-34-32-30-28-26-24-21-19-17-15-13-11-9-2)45-129-91-78(127)75(124)81(59(44-107)138-91)139-94-79(128)83(68(117)55(40-103)134-94)142-89-62(98-49(6)109)72(121)80(58(43-106)137-89)140-95-86(145-92-76(125)73(122)64(113)46(3)130-92)85(70(119)56(41-104)135-95)144-90-63(99-50(7)110)82(67(116)54(39-102)133-90)141-96-87(146-93-77(126)74(123)65(114)47(4)131-93)84(69(118)57(42-105)136-96)143-88-61(97-48(5)108)71(120)66(115)53(38-101)132-88/h34,36,46-47,51-59,61-96,101-107,111,113-128H,8-33,35,37-45H2,1-7H3,(H,97,108)(H,98,109)(H,99,110)(H,100,112)/b36-34+/t46-,47-,51+,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-,89+,90-,91-,92-,93-,94+,95+,96+/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]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7NC(=O)C)[C@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(=O)C)[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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
146
Rings
9
Aromatic Rings
0
Rotatable Bonds
60
Van der Waals Molecular Volume
1993.26
Topological Polar Surface Area
786.69
Hydrogen Bond Donors
28
Hydrogen Bond Acceptors
46
logP
8.99
Molar Refractivity
528.44
Admin
Created at
-
Updated at
26th Jul 2021