Structure Database (LMSD)
Common Name
Lewis a(d18:1/26:0)
Systematic Name
Galβ1-3(Fucα1-4)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms
LM ID
LMSP0504AC06
Formula
Exact Mass
Calculate m/z
1512.964353
Sum Composition
Status
Active (generated by computational methods)
3D model of Lewis a(d18:1/26:0)
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)
BCMOZWSLENTKGL-IFFKUUOPSA-N
InChi (Click to copy)
InChI=1S/C76H140N2O27/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/h39,41,48,50-55,57-76,79-82,84,86-95H,5-38,40,42-47H2,1-4H3,(H,77,83)(H,78,85)/b41-39+/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(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
105
Rings
5
Aromatic Rings
0
Rotatable Bonds
55
Van der Waals Molecular Volume
1512.97
Topological Polar Surface Area
464.30
Hydrogen Bond Donors
17
Hydrogen Bond Acceptors
27
logP
12.91
Molar Refractivity
401.35
Reactions
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Admin
Created at
-
Updated at
26th Jul 2021