Structure Database (LMSD)
Common Name
Ley-A-9(d18:1/22:0)
Systematic Name
Fucα1-2Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-3(Fucα1-4)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0504AU04
Formula
Exact Mass
Calculate m/z
2114.149772
Sum Composition
Status
Active (generated by computational methods)
3D model of Ley-A-9(d18:1/22:0)
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)
KGQBNSUKDXQTBP-VQECMRCLSA-N
InChi (Click to copy)
InChI=1S/C98H175N3O45/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-62(111)101-54(55(110)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)48-129-92-79(126)75(122)82(59(45-105)138-92)139-96-80(127)87(69(116)57(43-103)133-96)144-90-63(99-52(6)108)85(83(60(46-106)136-90)140-93-76(123)71(118)65(112)49(3)130-93)143-97-81(128)88(70(117)58(44-104)134-97)145-91-64(100-53(7)109)86(142-94-77(124)72(119)66(113)50(4)131-94)84(61(47-107)137-91)141-98-89(74(121)68(115)56(42-102)135-98)146-95-78(125)73(120)67(114)51(5)132-95/h38,40,49-51,54-61,63-98,102-107,110,112-128H,8-37,39,41-48H2,1-7H3,(H,99,108)(H,100,109)(H,101,111)/b40-38+/t49-,50-,51-,54+,55-,56-,57-,58-,59-,60-,61-,63-,64-,65-,66-,67-,68+,69+,70+,71-,72-,73-,74+,75-,76+,77+,78+,79-,80-,81-,82-,83-,84-,85-,86-,87+,88+,89-,90+,91+,92-,93-,94-,95-,96+,97+,98+/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]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[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](CO)[C@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
146
Rings
9
Aromatic Rings
0
Rotatable Bonds
62
Van der Waals Molecular Volume
2010.71
Topological Polar Surface Area
757.59
Hydrogen Bond Donors
27
Hydrogen Bond Acceptors
45
logP
11.15
Molar Refractivity
533.41
Admin
Created at
-
Updated at
26th Jul 2021