Structure Database (LMSD)

Common Name
3-methyl-5-carboxypropyl-2-furanpropanoic acid
Systematic Name
3-(5-(3-carboxypropyl)-3-methyl-furan-2-yl)-propionic acid
Synonyms
LM ID
LMFA01150049
Formula
C12H16O5
Exact Mass
Calculate m/z
240.099775
Sum Composition
FA 12:4;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)
HZVYFXMSXIRDBK-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C12H16O5/c1-8-7-9(3-2-4-11(13)14)17-10(8)5-6-12(15)16/h7H,2-6H2,1H3,(H,13,14)(H,15,16)
SMILES (Click to copy)
C(C(=O)O)CCC1=CC(C)=C(CCC(=O)O)O1

Other Databases

CHEBI ID
184514
PubChem CID
134812133

Calculated Physicochemical Properties

Heavy Atoms 17
Rings 1
Aromatic Rings 1
Rotatable Bonds 7
Van der Waals Molecular Volume 226.29
Topological Polar Surface Area 87.74
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 2.01
Molar Refractivity 59.98

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Updated at
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