Structure Database (LMSD)
Systematic Name
Galα1-3Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms
LM ID
LMSP0502BF06
Formula
Exact Mass
Calculate m/z
1691.012093
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)
GIJXTOHLIRVOMH-KARUKQTFSA-N
InChi (Click to copy)
InChI=1S/C82H150N2O33/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-58(93)84-50(51(92)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)48-106-78-68(102)65(99)72(56(46-89)111-78)113-80-69(103)66(100)73(57(47-90)112-80)114-81-70(104)75(62(96)54(44-87)109-81)116-77-59(83-49(3)91)74(61(95)53(43-86)107-77)115-82-71(105)76(63(97)55(45-88)110-82)117-79-67(101)64(98)60(94)52(42-85)108-79/h38,40,50-57,59-82,85-90,92,94-105H,4-37,39,41-48H2,1-3H3,(H,83,91)(H,84,93)/b40-38+/t50-,51+,52+,53+,54+,55+,56+,57+,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]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]6O)[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
117
Rings
6
Aromatic Rings
0
Rotatable Bonds
59
Van der Waals Molecular Volume
1657.15
Topological Polar Surface Area
565.75
Hydrogen Bond Donors
21
Hydrogen Bond Acceptors
33
logP
11.71
Molar Refractivity
438.94
Admin
Created at
-
Updated at
26th Jul 2021