Structure Database (LMSD)
Systematic Name
GalNAcα1-3Galβ1-3GlcNAcβ1-3Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0504AO01
Formula
Exact Mass
Calculate m/z
1794.961516
Sum Composition
Status
Active (generated by computational methods)
3D model of
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)
BWZQPJSKIJVNSX-UUCBOJPUSA-N
InChi (Click to copy)
InChI=1S/C82H146N4O38/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-46(97)45(86-54(98)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)41-111-79-66(107)65(106)70(53(40-93)118-79)119-80-67(108)74(62(103)50(37-90)115-80)123-77-56(84-43(4)95)72(60(101)48(35-88)113-77)121-82-69(110)75(63(104)52(39-92)117-82)124-78-57(85-44(5)96)71(59(100)49(36-89)114-78)120-81-68(109)73(61(102)51(38-91)116-81)122-76-55(83-42(3)94)64(105)58(99)47(34-87)112-76/h30,32,45-53,55-82,87-93,97,99-110H,6-29,31,33-41H2,1-5H3,(H,83,94)(H,84,95)(H,85,96)(H,86,98)/b32-30+/t45-,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-/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](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]5NC(=O)C)[C@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
124
Rings
7
Aromatic Rings
0
Rotatable Bonds
54
Van der Waals Molecular Volume
1705.46
Topological Polar Surface Area
664.71
Hydrogen Bond Donors
24
Hydrogen Bond Acceptors
38
logP
7.64
Molar Refractivity
451.64
Admin
Created at
-
Updated at
26th Jul 2021