Structure Database (LMSD)

Common Name
3-carboxy-4-methyl-5-propylene-2-furanpropanoic acid
Systematic Name
3-carboxy-4-methyl-5-(1E-propylen-1-yl)-furan-2-yl-propanoic acid
Synonyms
  • (E)-2-(2-carboxyethyl)-4-methyl-5-(prop-1-en-1-yl)-furan-3-carboxylic acid
LM ID
LMFA01150065
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)
GTXDMFICGCDJOC-ONEGZZNKSA-N
InChi (Click to copy)
InChI=1S/C12H14O5/c1-3-4-8-7(2)11(12(15)16)9(17-8)5-6-10(13)14/h3-4H,5-6H2,1-2H3,(H,13,14)(H,15,16)/b4-3+
SMILES (Click to copy)
O=C(O)CCC1=C(C(O)=O)C(C)=C(O1)/C=C/C

Other Databases

CHEBI ID
186135
PubChem CID
134812141

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 2.34
Molar Refractivity 61.07

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Updated at
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