Structure Database (LMSD)
Common Name
Lewis a(d18:1/18:0)
Systematic Name
Galβ1-3(Fucα1-4)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0504AC02
Formula
Exact Mass
Calculate m/z
1400.839153
Sum Composition
Status
Active (generated by computational methods)
3D model of Lewis a(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
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.
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String Representations
InChiKey (Click to copy)
MSQGWEMFOCLLBD-JOJMCXDESA-N
InChi (Click to copy)
InChI=1S/C68H124N2O27/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-48(77)70-42(43(76)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)39-88-65-58(86)55(83)60(46(37-73)93-65)94-68-59(87)63(52(80)45(36-72)91-68)97-64-49(69-41(4)75)62(96-67-57(85)54(82)51(79)44(35-71)90-67)61(47(38-74)92-64)95-66-56(84)53(81)50(78)40(3)89-66/h31,33,40,42-47,49-68,71-74,76,78-87H,5-30,32,34-39H2,1-4H3,(H,69,75)(H,70,77)/b33-31+/t40-,42+,43-,44-,45-,46-,47-,49-,50-,51+,52+,53-,54+,55-,56+,57-,58-,59-,60-,61-,62-,63+,64+,65-,66-,67+,68+/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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
97
Rings
5
Aromatic Rings
0
Rotatable Bonds
47
Van der Waals Molecular Volume
1374.57
Topological Polar Surface Area
464.30
Hydrogen Bond Donors
17
Hydrogen Bond Acceptors
27
logP
9.79
Molar Refractivity
364.41
Admin
Created at
-
Updated at
26th Jul 2021