Structure Database (LMSD)

O O OH N H
Common Name
N-docosahexaenoyl GABA
Systematic Name
N-(4Z,7Z,10Z,12E,16Z,19Z-docosahexaenoyl)-γ-aminobutyric acid
Synonyms
LM ID
LMFA08020105
Formula
C26H39NO3
Exact Mass
Calculate m/z
413.292994
Sum Composition
NA 26:7;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty amides [FA08]
N-acyl amines [FA0802]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]

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

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Rattus norvegicus (#10116)
Mammalia (#40674)
Identification of endogenous acyl amino acids based on a targeted lipidomics approach.,
J Lipid Res, 2010
Pubmed ID: 19584404

Other Databases

CHEBI ID
141494
PubChem CID
16759346

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
-
Updated at
-