Structure Database (LMSD)
Common Name
GM3(d18:1/26:1(17Z))
Systematic Name
NeuAcα2-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
Synonyms
LM ID
LMSP0601AJ08
Formula
Exact Mass
Calculate m/z
1290.854013
Sum Composition
Status
Active (generated by computational methods)
3D model of GM3(d18:1/26:1(17Z))
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)
ALUZLPHXEHUCNV-KGPBJJADSA-N
InChi (Click to copy)
InChI=1S/C67H122N2O21/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-54(77)69-48(49(74)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)46-85-64-59(81)58(80)61(53(45-72)87-64)88-65-60(82)63(57(79)52(44-71)86-65)90-67(66(83)84)42-50(75)55(68-47(3)73)62(89-67)56(78)51(76)43-70/h18-19,38,40,48-53,55-65,70-72,74-76,78-82H,4-17,20-37,39,41-46H2,1-3H3,(H,68,73)(H,69,77)(H,83,84)/b19-18-,40-38+/t48-,49+,50-,51+,52+,53+,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](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(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
90
Rings
3
Aromatic Rings
0
Rotatable Bonds
52
Van der Waals Molecular Volume
1323.97
Topological Polar Surface Area
379.62
Hydrogen Bond Donors
14
Hydrogen Bond Acceptors
21
logP
12.36
Molar Refractivity
349.51
Admin
Created at
-
Updated at
26th Jul 2021