Structure Database (LMSD)

Common Name
3,4-dimethyl-5-carboxyethyl-2-furanacrylic acid
Systematic Name
3-(5-(2-carboxyethyl)-3,4-dimethylfuran-2-yl)-2E-propenoic acid
Synonyms
  • (E)-3-(5-(2-carboxyethyl)-3,4-dimethylfuran-2-yl)-acrylic acid
LM ID
LMFA01150051
Formula
C12H14O5
Exact Mass
Calculate m/z
238.084125
Sum Composition
FA 12:5;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)
CPSCLNDMBZOUQX-HWKANZROSA-N
InChi (Click to copy)
InChI=1S/C12H14O5/c1-7-8(2)10(4-6-12(15)16)17-9(7)3-5-11(13)14/h3,5H,4,6H2,1-2H3,(H,13,14)(H,15,16)/b5-3+
SMILES (Click to copy)
C(/C(O)=O)=C\C1=C(C)C(C)=C(CCC(=O)O)O1

Other Databases

CHEBI ID
177978
PubChem CID
134812134

Calculated Physicochemical Properties

Heavy Atoms 17
Rings 1
Aromatic Rings 1
Rotatable Bonds 5
Van der Waals Molecular Volume 223.65
Topological Polar Surface Area 87.74
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 2.01
Molar Refractivity 60.81

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Updated at
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