Structure Database (LMSD)
Common Name
I antigen(d18:1/16:0)
Systematic Name
Galβ1-4GlcNAcβ1-3(Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0505AP01
Formula
Exact Mass
Calculate m/z
1957.014341
Sum Composition
Status
Active (generated by computational methods)
3D model of I antigen(d18:1/16:0)
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)
HBIVKNBXZPJCSV-HYAJBGEXSA-N
InChi (Click to copy)
InChI=1S/C88H156N4O43/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-47(103)46(92-56(104)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)41-120-84-72(117)69(114)78(54(40-99)128-84)133-87-73(118)79(62(107)50(36-95)124-87)134-82-59(91-45(5)102)66(111)77(53(39-98)127-82)132-88-74(119)80(135-83-58(90-44(4)101)65(110)76(52(38-97)126-83)131-86-71(116)68(113)61(106)49(35-94)123-86)63(108)55(129-88)42-121-81-57(89-43(3)100)64(109)75(51(37-96)125-81)130-85-70(115)67(112)60(105)48(34-93)122-85/h30,32,46-55,57-88,93-99,103,105-119H,6-29,31,33-42H2,1-5H3,(H,89,100)(H,90,101)(H,91,102)(H,92,104)/b32-30+/t46-,47+,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+,85-,86-,87-,88-/m0/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]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
135
Rings
8
Aromatic Rings
0
Rotatable Bonds
57
Van der Waals Molecular Volume
1840.85
Topological Polar Surface Area
745.93
Hydrogen Bond Donors
27
Hydrogen Bond Acceptors
43
logP
7.18
Molar Refractivity
487.33
Admin
Created at
-
Updated at
26th Jul 2021