Structure Database (LMSD)

Common Name
3,4-dimethyl-5-carboxyethyl-2-furanhexanoic acid
Systematic Name
5-(2-carboxyethyl)-3,4-dimethyl-furan-2-yl-hexanoic acid
Synonyms
  • 6-(5-(2-carboxyethyl)-3,4-dimethylfuran-2-yl)hexanoic acid
LM ID
LMFA01150061
Formula
C15H22O5
Exact Mass
Calculate m/z
282.146725
Sum Composition
FA 15:4;O3
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]
Branched fatty acids [FA0102]

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

String Representations

InChiKey (Click to copy)
ISVSHKJFDAGMDH-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H22O5/c1-10-11(2)13(8-9-15(18)19)20-12(10)6-4-3-5-7-14(16)17/h3-9H2,1-2H3,(H,16,17)(H,18,19)
SMILES (Click to copy)
C(CCCC(=O)O)CC1=C(C)C(C)=C(CCC(=O)O)O1

Other Databases

CHEBI ID
186708
PubChem CID
86139707

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 1
Aromatic Rings 1
Rotatable Bonds 9
Van der Waals Molecular Volume 278.19
Topological Polar Surface Area 87.74
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 3.10
Molar Refractivity 73.95

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Updated at
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