Structure Database (LMSD)
Common Name
GM1b(d18:1/16:0)
Systematic Name
NeuAcα2-3Galβ1-3GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0601AY01
Formula
Exact Mass
Calculate m/z
1517.845362
Sum Composition
Status
Active (generated by computational methods)
3D model of GM1b(d18:1/16:0)
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)
LHHDPHUIOSVXHM-QDLAAAOMSA-N
InChi (Click to copy)
InChI=1S/C71H127N3O31/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-43(82)42(74-50(85)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)39-96-67-58(91)56(89)62(48(37-78)99-67)102-68-59(92)57(90)61(49(38-79)100-68)101-66-52(73-41(4)81)63(54(87)46(35-76)97-66)103-69-60(93)65(55(88)47(36-77)98-69)105-71(70(94)95)33-44(83)51(72-40(3)80)64(104-71)53(86)45(84)34-75/h29,31,42-49,51-69,75-79,82-84,86-93H,5-28,30,32-39H2,1-4H3,(H,72,80)(H,73,81)(H,74,85)(H,94,95)/b31-29+/t42-,43+,44-,45+,46+,47+,48+,49+,51+,52+,53+,54-,55-,56+,57+,58+,59+,60+,61-,62+,63+,64+,65-,66-,67+,68-,69-,71-/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@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C5)C(O)=O)[C@H]4O)[C@H]3NC(=O)C)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
105
Rings
5
Aromatic Rings
0
Rotatable Bonds
50
Van der Waals Molecular Volume
1467.35
Topological Polar Surface Area
550.93
Hydrogen Bond Donors
20
Hydrogen Bond Acceptors
31
logP
7.91
Molar Refractivity
386.39
Admin
Created at
-
Updated at
26th Jul 2021