Structure Database (LMSD)
Common Name
GM1(d18:1/14:0)
Systematic Name
Galβ1-3GalNAcβ1-4(NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/14:0)
Synonyms
LM ID
LMSP0601AP09
Formula
Exact Mass
Calculate m/z
1489.814062
Sum Composition
Status
Active
3D model of GM1(d18:1/14:0)
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)
YUPIAMZAKKQJKG-HOIOFUNGSA-N
InChi (Click to copy)
InChI=1S/C69H123N3O31/c1-5-7-9-11-13-15-17-18-20-21-23-25-27-29-41(80)40(72-48(83)30-28-26-24-22-19-16-14-12-10-8-6-2)37-94-65-57(90)55(88)59(46(35-76)97-65)99-67-58(91)63(103-69(68(92)93)31-42(81)49(70-38(3)78)62(102-69)51(84)43(82)32-73)60(47(36-77)98-67)100-64-50(71-39(4)79)61(53(86)45(34-75)95-64)101-66-56(89)54(87)52(85)44(33-74)96-66/h27,29,40-47,49-67,73-77,80-82,84-91H,5-26,28,30-37H2,1-4H3,(H,70,78)(H,71,79)(H,72,83)(H,92,93)/b29-27+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-,53-,54-,55+,56+,57+,58+,59+,60-,61+,62+,63+,64-,65+,66-,67-,69-/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(CCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
103
Rings
5
Aromatic Rings
0
Rotatable Bonds
48
Van der Waals Molecular Volume
1432.75
Topological Polar Surface Area
550.93
Hydrogen Bond Donors
20
Hydrogen Bond Acceptors
31
logP
7.12
Molar Refractivity
377.16
Admin
Created at
-
Updated at
26th Jul 2021