Structure Database (LMSD)

Common Name
3,4-dimethyl-5-carboxyethyl-2-furanpentanoic acid
Systematic Name
5-(5-(2-carboxyethyl)-3,4-dimethylfuran-2-yl)pentanoic acid
Synonyms
  • 5-(2-carboxyethyl)-3,4-dimethyl-furan-2-yl-pentanoic acid
LM ID
LMFA01150055
Formula
C14H20O5
Exact Mass
Calculate m/z
268.131075
Sum Composition
FA 14:4;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)
KLVVTPGUDQKTHU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C14H20O5/c1-9-10(2)12(7-8-14(17)18)19-11(9)5-3-4-6-13(15)16/h3-8H2,1-2H3,(H,15,16)(H,17,18)
SMILES (Click to copy)
C(C(O)=O)CC1=C(C)C(C)=C(CCCCC(=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
168340
PubChem CID
86080377

Calculated Physicochemical Properties

Heavy Atoms 19
Rings 1
Aromatic Rings 1
Rotatable Bonds 8
Van der Waals Molecular Volume 260.89
Topological Polar Surface Area 87.74
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 2.71
Molar Refractivity 69.33

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Updated at
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