Structure Database (LMSD)
Systematic Name
GalNAcβ1-3Galα1-3(GalNAcβ1-4Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0506AJ01
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)
TTXNXDDBZIIFQG-CUVJKKLGSA-N
InChi (Click to copy)
InChI=1S/C82H146N4O38/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-46(96)45(86-54(97)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)40-111-79-67(107)65(105)73(51(38-91)117-79)122-82-70(110)75(124-81-69(109)74(60(100)49(36-89)115-81)123-78-56(84-43(4)94)63(103)59(99)48(35-88)114-78)61(101)53(119-82)41-112-76-57(85-44(5)95)64(104)71(50(37-90)116-76)121-80-68(108)66(106)72(52(39-92)118-80)120-77-55(83-42(3)93)62(102)58(98)47(34-87)113-77/h30,32,45-53,55-82,87-92,96,98-110H,6-29,31,33-41H2,1-5H3,(H,83,93)(H,84,94)(H,85,95)(H,86,97)/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]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(=O)C)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[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]4NC(=O)C)[C@H]3O)[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