Structure Database (LMSD)

Common Name
2-furan-octanoic acid
Systematic Name
2-furanoctanoic acid
Synonyms
  • 2-furanoctanoic acid
LM ID
LMFA01150037
Formula
C12H18O3
Exact Mass
Calculate m/z
210.125595
Sum Composition
FA 12:3;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
synthetic construct (#32630)
Furan fatty acids - Beneficial or harmful to health?,
Prog Lipid Res, 2017
Pubmed ID: 29051014

String Representations

InChiKey (Click to copy)
SXQRVQKQTIWUKR-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C12H18O3/c13-12(14)9-5-3-1-2-4-7-11-8-6-10-15-11/h6,8,10H,1-5,7,9H2,(H,13,14)
SMILES (Click to copy)
C1=CC=C(CCCCCCCC(=O)O)O1

Other Databases

CHEBI ID
184999
PubChem CID
11790484

Calculated Physicochemical Properties

Heavy Atoms 15
Rings 1
Aromatic Rings 1
Rotatable Bonds 8
Van der Waals Molecular Volume 211.35
Topological Polar Surface Area 50.44
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 3.25
Molar Refractivity 57.75

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Updated at
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