Structure Database (LMSD)
Common Name
Lewis a(d18:1/22:0)
Systematic Name
Galβ1-3(Fucα1-4)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0504AC04
Formula
Exact Mass
Calculate m/z
1456.901753
Sum Composition
Status
Active (generated by computational methods)
3D model of Lewis a(d18:1/22:0)
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)
IPKGZIHYONCFRB-UPMWPNNYSA-N
InChi (Click to copy)
InChI=1S/C72H132N2O27/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-52(81)74-46(47(80)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)43-92-69-62(90)59(87)64(50(41-77)97-69)98-72-63(91)67(56(84)49(40-76)95-72)101-68-53(73-45(4)79)66(100-71-61(89)58(86)55(83)48(39-75)94-71)65(51(42-78)96-68)99-70-60(88)57(85)54(82)44(3)93-70/h35,37,44,46-51,53-72,75-78,80,82-91H,5-34,36,38-43H2,1-4H3,(H,73,79)(H,74,81)/b37-35+/t44-,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+/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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
101
Rings
5
Aromatic Rings
0
Rotatable Bonds
51
Van der Waals Molecular Volume
1443.77
Topological Polar Surface Area
464.30
Hydrogen Bond Donors
17
Hydrogen Bond Acceptors
27
logP
11.35
Molar Refractivity
382.88
Admin
Created at
-
Updated at
26th Jul 2021