Structure Database (LMSD)
Common Name
Lewis a(d18:1/26:1(17Z))
Systematic Name
Galβ1-3(Fucα1-4)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
Synonyms
LM ID
LMSP0504AC08
Formula
Exact Mass
Calculate m/z
1510.948703
Sum Composition
Status
Active (generated by computational methods)
3D model of Lewis a(d18:1/26:1(17Z))
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
Reactions
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Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
Click on an edge to display the reaction(s).
String Representations
InChiKey (Click to copy)
LQWZRKJLWVJQGF-LHAAIINQSA-N
InChi (Click to copy)
InChI=1S/C76H138N2O27/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-56(85)78-50(51(84)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)47-96-73-66(94)63(91)68(54(45-81)101-73)102-76-67(95)71(60(88)53(44-80)99-76)105-72-57(77-49(4)83)70(104-75-65(93)62(90)59(87)52(43-79)98-75)69(55(46-82)100-72)103-74-64(92)61(89)58(86)48(3)97-74/h19-20,39,41,48,50-55,57-76,79-82,84,86-95H,5-18,21-38,40,42-47H2,1-4H3,(H,77,83)(H,78,85)/b20-19-,41-39+/t48-,50+,51-,52-,53-,54-,55-,57-,58-,59+,60+,61-,62+,63-,64+,65-,66-,67-,68-,69-,70-,71+,72+,73-,74-,75+,76+/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]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
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
105
Rings
5
Aromatic Rings
0
Rotatable Bonds
54
Van der Waals Molecular Volume
1510.33
Topological Polar Surface Area
464.30
Hydrogen Bond Donors
17
Hydrogen Bond Acceptors
27
logP
12.69
Molar Refractivity
401.26
Admin
Created at
-
Updated at
26th Jul 2021