Structure Database (LMSD)
Systematic Name
Galβ1-3(Galβ1-4GlcNAcβ1-6)GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0502AG02
Formula
Exact Mass
Calculate m/z
1781.966267
Sum Composition
Status
Active (generated by computational methods)
3D model of
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)
UDOAIBRKHJJRSK-FYBUMFIMSA-N
InChi (Click to copy)
InChI=1S/C82H147N3O38/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-54(95)85-45(46(94)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-110-78-68(107)64(103)72(51(39-90)116-78)120-81-69(108)65(104)73(52(40-91)117-81)121-82-70(109)75(59(98)49(37-88)114-82)123-77-56(84-44(4)93)74(122-80-67(106)63(102)58(97)48(36-87)113-80)60(99)53(118-77)42-111-76-55(83-43(3)92)61(100)71(50(38-89)115-76)119-79-66(105)62(101)57(96)47(35-86)112-79/h31,33,45-53,55-82,86-91,94,96-109H,5-30,32,34-42H2,1-4H3,(H,83,92)(H,84,93)(H,85,95)/b33-31+/t45-,46+,47+,48+,49+,50+,51+,52+,53+,55+,56+,57-,58-,59-,60-,61+,62-,63-,64+,65+,66+,67+,68+,69+,70+,71+,72+,73-,74+,75-,76+,77-,78+,79-,80-,81-,82+/m0/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](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(=O)C)[C@H]3O)[C@H](O)[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
123
Rings
7
Aromatic Rings
0
Rotatable Bonds
55
Van der Waals Molecular Volume
1697.10
Topological Polar Surface Area
655.84
Hydrogen Bond Donors
24
Hydrogen Bond Acceptors
38
logP
8.27
Molar Refractivity
449.28
Admin
Created at
-
Updated at
26th Jul 2021