Structure Database (LMSD)
Systematic Name
Fucα1-4GlcNAcβ1-3Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
Synonyms
LM ID
LMSP0504AK08
Formula
Exact Mass
Calculate m/z
1714.028077
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
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
VTPOCPLYADRGSY-TWMWIOMYSA-N
InChi (Click to copy)
InChI=1S/C84H151N3O32/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-60(96)87-53(54(95)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)49-108-81-71(105)69(103)75(59(48-92)114-81)116-83-72(106)78(66(100)56(45-89)111-83)119-80-62(86-52(5)94)76(64(98)55(44-88)110-80)117-84-73(107)77(65(99)57(46-90)112-84)118-79-61(85-51(4)93)67(101)74(58(47-91)113-79)115-82-70(104)68(102)63(97)50(3)109-82/h20-21,40,42,50,53-59,61-84,88-92,95,97-107H,6-19,22-39,41,43-49H2,1-5H3,(H,85,93)(H,86,94)(H,87,96)/b21-20-,42-40+/t50-,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+/m1/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]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[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/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
119
Rings
6
Aromatic Rings
0
Rotatable Bonds
58
Van der Waals Molecular Volume
1688.68
Topological Polar Surface Area
554.39
Hydrogen Bond Donors
20
Hydrogen Bond Acceptors
32
logP
12.37
Molar Refractivity
448.54
Admin
Created at
-
Updated at
26th Jul 2021