Structure Database (LMSD)

Common Name
3,4-dimethyl-5-carboxyethyl-2-furanpropanoic acid
Systematic Name
3-(5-(2-carboxyethyl)-3,4-dimethyl-furan-2-yl)-propionic acid
Synonyms
  • 3,3'-(3,4-dimethylfuran-2,5-diyl)-dipropionic acid
LM ID
LMFA01150050
Status
Active
Exact Mass
Calculate m/z
240.099775
Formula
C12H16O5
Abbrev
FA 12:4;O3
Show lipids differing only in stereochemistry/bond geometry
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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)
KRGCZCCLCZHGNO-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C12H16O5/c1-7-8(2)10(4-6-12(15)16)17-9(7)3-5-11(13)14/h3-6H2,1-2H3,(H,13,14)(H,15,16)
SMILES (Click to copy)
C(=O)(O)CCC1=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

PubChem CID
126587412

Calculated Physicochemical Properties

Heavy Atoms 17
Rings 1
Aromatic Rings 1
Rotatable Bonds 6
Van der Waals Molecular Volume 226.29
Topological Polar Surface Area 87.74
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 1.93
Molar Refractivity 60.10

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Updated at
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