Structure Database (LMSD)
Common Name
GM1(d18:1/12:0)
Systematic Name
Galβ1-3GalNAcβ1-4(NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/12:0)
Synonyms
LM ID
LMSP0601AP01
Formula
Exact Mass
Calculate m/z
1461.782762
Sum Composition
Status
Active (generated by computational methods)
3D model of GM1(d18:1/12:0)
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.
Click on an edge to display the reaction(s).
String Representations
InChiKey (Click to copy)
IGYLDXYJGKHLKB-DSKQXYAKSA-N
InChi (Click to copy)
InChI=1S/C67H119N3O31/c1-5-7-9-11-13-15-16-17-18-20-21-23-25-27-39(78)38(70-46(81)28-26-24-22-19-14-12-10-8-6-2)35-92-63-55(88)53(86)57(44(33-74)95-63)97-65-56(89)61(101-67(66(90)91)29-40(79)47(68-36(3)76)60(100-67)49(82)41(80)30-71)58(45(34-75)96-65)98-62-48(69-37(4)77)59(51(84)43(32-73)93-62)99-64-54(87)52(85)50(83)42(31-72)94-64/h25,27,38-45,47-65,71-75,78-80,82-89H,5-24,26,28-35H2,1-4H3,(H,68,76)(H,69,77)(H,70,81)(H,90,91)/b27-25+/t38-,39+,40-,41+,42+,43+,44+,45+,47+,48+,49+,50-,51-,52-,53+,54+,55+,56+,57+,58-,59+,60+,61+,62-,63+,64-,65-,67-/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]4O)[C@H]3NC(=O)C)[C@H](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C3)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
101
Rings
5
Aromatic Rings
0
Rotatable Bonds
46
Van der Waals Molecular Volume
1398.15
Topological Polar Surface Area
550.93
Hydrogen Bond Donors
20
Hydrogen Bond Acceptors
31
logP
6.34
Molar Refractivity
367.93
Admin
Created at
-
Updated at
26th Jul 2021