Structure Database (LMSD)
Common Name
N-docosahexaenoyl GABA
Systematic Name
N-(4Z,7Z,10Z,12E,16Z,19Z-docosahexaenoyl)-γ-aminobutyric acid
Synonyms
LM ID
LMFA08020105
Formula
Exact Mass
Calculate m/z
413.292994
Sum Composition
Status
Active
3D model of N-docosahexaenoyl GABA
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
HZMSBMNSIHSLPJ-KUBAVDMBSA-N
InChi (Click to copy)
InChI=1S/C26H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(28)27-24-21-23-26(29)30/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-24H2,1H3,(H,27,28)(H,29,30)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
SMILES (Click to copy)
C(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(=O)NCCCC(=O)O
References
Calculated Physicochemical Properties
Heavy Atoms
30
Rings
0
Aromatic Rings
0
Rotatable Bonds
18
Van der Waals Molecular Volume
474.61
Topological Polar Surface Area
66.40
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
3
logP
6.73
Molar Refractivity
127.82
Admin
Created at
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Updated at
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