Structure Database (LMSD)
Common Name
GD3(d18:1/16:0)
Systematic Name
NeuAcα2-8NeuAcα2-3Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0601AK01
Formula
Exact Mass
Calculate m/z
1443.808582
Sum Composition
Status
Active (generated by computational methods)
3D model of GD3(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
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)
WGTSGZPPZIZIMI-MAPXMYDPSA-N
InChi (Click to copy)
InChI=1S/C68H121N3O29/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-43(78)42(71-50(82)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)39-93-63-57(87)56(86)59(49(38-75)95-63)96-64-58(88)62(54(84)47(36-73)94-64)100-68(66(91)92)34-45(80)52(70-41(4)77)61(99-68)55(85)48(37-74)97-67(65(89)90)33-44(79)51(69-40(3)76)60(98-67)53(83)46(81)35-72/h29,31,42-49,51-64,72-75,78-81,83-88H,5-28,30,32-39H2,1-4H3,(H,69,76)(H,70,77)(H,71,82)(H,89,90)(H,91,92)/b31-29+/t42-,43+,44-,45-,46+,47+,48+,49+,51+,52+,53+,54-,55+,56+,57+,58+,59+,60+,61+,62-,63+,64-,67+,68-/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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
100
Rings
4
Aromatic Rings
0
Rotatable Bonds
50
Van der Waals Molecular Volume
1407.59
Topological Polar Surface Area
527.24
Hydrogen Bond Donors
19
Hydrogen Bond Acceptors
32
logP
7.86
Molar Refractivity
368.43
Admin
Created at
-
Updated at
24th Aug 2021