Structure Database (LMSD)

Common Name
2-(5-((3Z,13Z)-eicosa-3,13-dien-1-yl)furan-2-yl)-ethanoic acid
Systematic Name
2-(5-((3Z,13Z)-eicosa-3,13-dien-1-yl)furan-2-yl)-acetic acid
Synonyms
  • 5-((3Z,13Z)-eicosa-3,13-diene-1-yl)-2-furanethanoic acid
LM ID
LMFA01150034
Formula
C26H42O3
Exact Mass
Calculate m/z
402.313395
Sum Composition
FA 26:5;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Heterocyclic fatty acids [FA0115]
Unsaturated fatty acids [FA0103]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Dictyonella incisa (#6069)
Demospongiae (#6042)
Furan fatty acids - Beneficial or harmful to health?,
Prog Lipid Res, 2017
Pubmed ID: 29051014

String Representations

InChiKey (Click to copy)
WRGYPEJIHKRYHB-GROAESOISA-N
InChi (Click to copy)
InChI=1S/C26H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-21-22-25(29-24)23-26(27)28/h7-8,17-18,21-22H,2-6,9-16,19-20,23H2,1H3,(H,27,28)/b8-7-,18-17-
SMILES (Click to copy)
C(=C/CCCCCCCC/C=C\CCCCCC)/CCC1=CC=C(CC(=O)O)O1

Other Databases

CHEBI ID
193333
PubChem CID
23427118

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 1
Aromatic Rings 1
Rotatable Bonds 19
Van der Waals Molecular Volume 448.27
Topological Polar Surface Area 50.44
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 8.04
Molar Refractivity 122.34

Admin

Created at
-
Updated at
-