Structure Database (LMSD)

O OH O
Common Name
3,4-dimethyl-5-propyl-2-furanoctanoic acid;
Systematic Name
8-(3,4-dimethyl-5-propylfuran-2-yl)octanoic acid
Synonyms
  • diMeF(9,3)
LM ID
LMFA01150057
Formula
C17H28O3
Exact Mass
Calculate m/z
280.203845
Sum Composition
FA 17:3;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Heterocyclic fatty acids [FA0115]
Unsaturated fatty acids [FA0103]
Branched fatty acids [FA0102]

String Representations

InChiKey (Click to copy)
JGGAKHTVIUIVPQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H28O3/c1-4-10-15-13(2)14(3)16(20-15)11-8-6-5-7-9-12-17(18)19/h4-12H2,1-3H3,(H,18,19)
SMILES (Click to copy)
C(C)CC1=C(C)C(C)=C(CCCCCCCC(=O)O)O1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Rattus norvegicus (#10116)
Mammalia (#40674)
Catabolism of fish furan fatty acids to urofuran acids in the rat.,
Biochim Biophys Acta, 1983
Pubmed ID: 6849955

Other Databases

CHEBI ID
168216
PubChem CID
134812138

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 1
Aromatic Rings 1
Rotatable Bonds 10
Van der Waals Molecular Volume 297.85
Topological Polar Surface Area 50.44
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 4.82
Molar Refractivity 81.22

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Created at
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Updated at
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