Structure Database (LMSD)

O OH O HO O
Common Name
3,4-dimethyl-5-carboxymethyl-2-furanpropanoic acid
Systematic Name
3-(5-carboxymethyl-3,4-dimethylfuran-2-yl)-propionic acid
Synonyms
  • 3-(5-carboxymethyl-3,4-dimethylfuran-2-yl)-propanoic acid
LM ID
LMFA01150048
Formula
C11H14O5
Exact Mass
Calculate m/z
226.084125
Sum Composition
FA 11:4;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)
QFWCXMQJOBYESS-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C11H14O5/c1-6-7(2)9(5-11(14)15)16-8(6)3-4-10(12)13/h3-5H2,1-2H3,(H,12,13)(H,14,15)
SMILES (Click to copy)
C(=O)(O)CC1=C(C)C(C)=C(CCC(=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
186700
PubChem CID
134812132

Calculated Physicochemical Properties

Heavy Atoms 16
Rings 1
Aromatic Rings 1
Rotatable Bonds 5
Van der Waals Molecular Volume 208.99
Topological Polar Surface Area 87.74
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 1.54
Molar Refractivity 55.48

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Created at
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Updated at
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