Structure Database (LMSD)
Systematic Name
GalNAcα1-3Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms
LM ID
LMSP0502BE06
Formula
Exact Mass
Calculate m/z
1732.038642
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)
HXSZCEJXDJRLBQ-NAMARJLZSA-N
InChi (Click to copy)
InChI=1S/C84H153N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-60(97)87-52(53(96)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)49-109-81-70(105)68(103)74(58(47-92)114-81)116-82-71(106)69(104)75(59(48-93)115-82)117-83-72(107)78(66(101)56(45-90)112-83)120-80-62(86-51(4)95)76(64(99)55(44-89)111-80)118-84-73(108)77(65(100)57(46-91)113-84)119-79-61(85-50(3)94)67(102)63(98)54(43-88)110-79/h39,41,52-59,61-84,88-93,96,98-108H,5-38,40,42-49H2,1-4H3,(H,85,94)(H,86,95)(H,87,97)/b41-39+/t52-,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-/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]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]4NC(=O)C)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
120
Rings
6
Aromatic Rings
0
Rotatable Bonds
60
Van der Waals Molecular Volume
1700.11
Topological Polar Surface Area
574.62
Hydrogen Bond Donors
21
Hydrogen Bond Acceptors
33
logP
11.85
Molar Refractivity
450.53
Admin
Created at
-
Updated at
26th Jul 2021