Structure Database (LMSD)
Common Name
Sialyl-Lea(d18:1/18:0)
Systematic Name
NeuAcα2-3Galβ1-3(Fucα1-4)GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0601CH02
Formula
Exact Mass
Calculate m/z
1691.934572
Sum Composition
Status
Active (generated by computational methods)
3D model of Sialyl-Lea(d18:1/18:0)
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)
ZBUFNXNWQJOKKT-DCLSGYORSA-N
InChi (Click to copy)
InChI=1S/C79H141N3O35/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-54(93)82-46(47(90)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)42-106-74-64(101)61(98)68(51(39-85)110-74)113-76-65(102)62(99)67(52(40-86)111-76)112-73-56(81-45(5)89)71(69(53(41-87)109-73)114-75-63(100)60(97)57(94)43(3)107-75)115-77-66(103)72(59(96)50(38-84)108-77)117-79(78(104)105)36-48(91)55(80-44(4)88)70(116-79)58(95)49(92)37-83/h32,34,43,46-53,55-77,83-87,90-92,94-103H,6-31,33,35-42H2,1-5H3,(H,80,88)(H,81,89)(H,82,93)(H,104,105)/b34-32+/t43-,46+,47-,48+,49-,50-,51-,52-,53-,55-,56-,57-,58-,59+,60-,61-,62-,63+,64-,65-,66-,67+,68-,69+,70-,71-,72+,73+,74-,75-,76+,77+,79+/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]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@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C5)C(O)=O)[C@H]4O)[C@H]3NC(=O)C)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
117
Rings
6
Aromatic Rings
0
Rotatable Bonds
54
Van der Waals Molecular Volume
1628.55
Topological Polar Surface Area
611.92
Hydrogen Bond Donors
22
Hydrogen Bond Acceptors
35
logP
8.97
Molar Refractivity
429.41
Admin
Created at
-
Updated at
26th Jul 2021