Structure Database (LMSD)
Common Name
GD3(d18:1/20:0)
Systematic Name
NeuAcα2-8NeuAcα2-3Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0601AK03
Formula
Exact Mass
Calculate m/z
1499.871182
Sum Composition
Status
Active (generated by computational methods)
3D model of GD3(d18:1/20:0)
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)
YAUKCYAJCXBWAS-WZXCLCMMSA-N
InChi (Click to copy)
InChI=1S/C72H129N3O29/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-54(86)75-46(47(82)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)43-97-67-61(91)60(90)63(53(42-79)99-67)100-68-62(92)66(58(88)51(40-77)98-68)104-72(70(95)96)38-49(84)56(74-45(4)81)65(103-72)59(89)52(41-78)101-71(69(93)94)37-48(83)55(73-44(3)80)64(102-71)57(87)50(85)39-76/h33,35,46-53,55-68,76-79,82-85,87-92H,5-32,34,36-43H2,1-4H3,(H,73,80)(H,74,81)(H,75,86)(H,93,94)(H,95,96)/b35-33+/t46-,47+,48-,49-,50+,51+,52+,53+,55+,56+,57+,58-,59+,60+,61+,62+,63+,64+,65+,66-,67+,68-,71+,72-/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](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O[C@]4(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C4)C(O)=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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
104
Rings
4
Aromatic Rings
0
Rotatable Bonds
54
Van der Waals Molecular Volume
1476.79
Topological Polar Surface Area
527.24
Hydrogen Bond Donors
19
Hydrogen Bond Acceptors
32
logP
9.42
Molar Refractivity
386.89
Admin
Created at
-
Updated at
24th Aug 2021