Structure Database (LMSD)
Common Name
GM2(d18:1/22:0)
Systematic Name
GalNAcβ1-4(NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0601AM04
Formula
Exact Mass
Calculate m/z
1439.886437
Sum Composition
Status
Computationally Generated
3D model of GM2(d18:1/22:0)
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
Filter by species:
ⓘ
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)
RYNUUTYLKCXBJV-QQGSUNBLSA-N
InChi (Click to copy)
InChI=1S/C71H129N3O26/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-54(84)74-47(48(81)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)44-93-68-61(89)60(88)63(52(42-77)95-68)97-69-62(90)66(64(53(43-78)96-69)98-67-56(73-46(4)80)59(87)58(86)51(41-76)94-67)100-71(70(91)92)39-49(82)55(72-45(3)79)65(99-71)57(85)50(83)40-75/h35,37,47-53,55-69,75-78,81-83,85-90H,5-34,36,38-44H2,1-4H3,(H,72,79)(H,73,80)(H,74,84)(H,91,92)/b37-35+/t47-,48+,49-,50+,51+,52+,53+,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]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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
100
Rings
4
Aromatic Rings
0
Rotatable Bonds
53
Van der Waals Molecular Volume
1435.76
Topological Polar Surface Area
469.71
Hydrogen Bond Donors
17
Hydrogen Bond Acceptors
26
logP
10.70
Molar Refractivity
378.41
Admin
Created at
-
Updated at
26th Jul 2021