Structure Database (LMSD)
Systematic Name
NeuAcα2-6(NeuAcα2-3)Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0601AD01
Formula
Exact Mass
Calculate m/z
1970.993606
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)
URIMVADBMGBYBI-AGYPCYPESA-N
InChi (Click to copy)
InChI=1S/C88H154N4O44/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-48(102)47(92-58(107)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)42-123-81-69(115)67(113)73(55(40-97)127-81)130-82-70(116)68(114)74(56(41-98)128-82)131-83-71(117)78(65(111)54(39-96)126-83)133-80-61(91-46(5)101)75(64(110)53(38-95)125-80)132-84-72(118)79(136-88(86(121)122)35-50(104)60(90-45(4)100)77(135-88)63(109)52(106)37-94)66(112)57(129-84)43-124-87(85(119)120)34-49(103)59(89-44(3)99)76(134-87)62(108)51(105)36-93/h30,32,47-57,59-84,93-98,102-106,108-118H,6-29,31,33-43H2,1-5H3,(H,89,99)(H,90,100)(H,91,101)(H,92,107)(H,119,120)(H,121,122)/b32-30+/t47-,48+,49-,50-,51+,52+,53+,54+,55+,56+,57+,59+,60+,61+,62+,63+,64-,65-,66-,67+,68+,69+,70+,71+,72+,73+,74-,75+,76+,77+,78-,79-,80-,81+,82-,83+,84-,87+,88-/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](O)[C@H](O[C@@H]5O[C@H](CO[C@]6(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C6)C(O)=O)[C@H](O)[C@H](O[C@]6(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C6)C(O)=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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
136
Rings
7
Aromatic Rings
0
Rotatable Bonds
60
Van der Waals Molecular Volume
1856.72
Topological Polar Surface Area
779.77
Hydrogen Bond Donors
28
Hydrogen Bond Acceptors
44
logP
6.62
Molar Refractivity
487.07
Admin
Created at
-
Updated at
26th Jul 2021