Structure Database (LMSD)
Common Name
Sialyl-Lea(d18:1/16:0)
Systematic Name
NeuAcα2-3Galβ1-3(Fucα1-4)GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0601CH01
Formula
Exact Mass
Calculate m/z
1663.903272
Sum Composition
Status
Computationally Generated
3D model of Sialyl-Lea(d18:1/16:0)
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)
KXERKVVUTGFVLK-FGEBFVHISA-N
InChi (Click to copy)
InChI=1S/C77H137N3O35/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-45(88)44(80-52(91)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)40-104-72-62(99)59(96)66(49(37-83)108-72)111-74-63(100)60(97)65(50(38-84)109-74)110-71-54(79-43(5)87)69(67(51(39-85)107-71)112-73-61(98)58(95)55(92)41(3)105-73)113-75-64(101)70(57(94)48(36-82)106-75)115-77(76(102)103)34-46(89)53(78-42(4)86)68(114-77)56(93)47(90)35-81/h30,32,41,44-51,53-75,81-85,88-90,92-101H,6-29,31,33-40H2,1-5H3,(H,78,86)(H,79,87)(H,80,91)(H,102,103)/b32-30+/t41-,44+,45-,46+,47-,48-,49-,50-,51-,53-,54-,55-,56-,57+,58-,59-,60-,61+,62-,63-,64-,65+,66-,67+,68-,69-,70+,71+,72-,73-,74+,75+,77+/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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
115
Rings
6
Aromatic Rings
0
Rotatable Bonds
52
Van der Waals Molecular Volume
1593.95
Topological Polar Surface Area
611.92
Hydrogen Bond Donors
22
Hydrogen Bond Acceptors
35
logP
8.19
Molar Refractivity
420.18
Admin
Created at
-
Updated at
26th Jul 2021