Structure Database (LMSD)

O OH HO O O
Common Name
3,4-dimethyl-5-carboxyethyl-2-furanbutanoic acid
Systematic Name
4-(5-(3-carboxyethyl)-3,4-dimethylfuran-2-yl)butanoic acid
Synonyms
  • 5-(3-carboxyethyl)-3,4-dimethyl-furan-2-yl-butanoic acid
LM ID
LMFA01150053
Formula
C13H18O5
Exact Mass
Calculate m/z
254.115425
Sum Composition
FA 13:4;O3
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)
ZRPKUEWUJNRCRJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C13H18O5/c1-8-9(2)11(6-7-13(16)17)18-10(8)4-3-5-12(14)15/h3-7H2,1-2H3,(H,14,15)(H,16,17)
SMILES (Click to copy)
C(C(O)=O)CC1=C(C)C(C)=C(CCCC(=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

PubChem CID
134812136

Calculated Physicochemical Properties

Heavy Atoms 18
Rings 1
Aromatic Rings 1
Rotatable Bonds 7
Van der Waals Molecular Volume 243.59
Topological Polar Surface Area 87.74
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 2.32
Molar Refractivity 64.71

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Updated at
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