Structure Database (LMSD)
Common Name
sialyl Lex(d18:1/22:0)
Systematic Name
NeuAcα2-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0601EJ04
Formula
Exact Mass
Calculate m/z
2113.129371
Sum Composition
Status
Active (generated by computational methods)
3D model of sialyl Lex(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)
VHYDPOMMLWFNEX-JEQKPYOESA-N
InChi (Click to copy)
InChI=1S/C97H172N4O45/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-64(115)101-54(55(112)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)49-131-91-77(125)75(123)82(62(47-107)138-91)140-94-78(126)86(70(118)58(43-103)134-94)143-89-66(99-52(5)110)73(121)81(61(46-106)136-89)139-93-79(127)87(71(119)59(44-104)133-93)144-90-67(100-53(6)111)85(142-92-76(124)74(122)68(116)50(3)132-92)83(63(48-108)137-90)141-95-80(128)88(72(120)60(45-105)135-95)146-97(96(129)130)41-56(113)65(98-51(4)109)84(145-97)69(117)57(114)42-102/h37,39,50,54-63,65-95,102-108,112-114,116-128H,7-36,38,40-49H2,1-6H3,(H,98,109)(H,99,110)(H,100,111)(H,101,115)(H,129,130)/b39-37+/t50-,54+,55-,56+,57-,58-,59-,60-,61-,62-,63-,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+,97+/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](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@]7(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C7)C(O)=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](O)[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
8
Aromatic Rings
0
Rotatable Bonds
65
Van der Waals Molecular Volume
2011.49
Topological Polar Surface Area
783.23
Hydrogen Bond Donors
28
Hydrogen Bond Acceptors
45
logP
9.76
Molar Refractivity
530.84
Admin
Created at
-
Updated at
26th Jul 2021