Structure Database (LMSD)

Common Name
3-carboxy-4-methyl-5-(1-hydroxypropyl)-2-furanpropionic acid
Systematic Name
3-(3-carboxy-4-methyl-5-(1-hydroxypropyl)-furan-2-yl)-propionic acid
Synonyms
  • 3-(2-carboxyethyl)-5-(1-hydroxypropyl)-4-methylfuran-3-carboxylic acid
LM ID
LMFA01150060
Status
Active
Exact Mass
Calculate m/z
256.09469
Formula
C12H16O6
Abbrev
FA 12:4;O4
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
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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]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
OZOJARPUDFLESM-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C12H16O6/c1-3-7(13)11-6(2)10(12(16)17)8(18-11)4-5-9(14)15/h7,13H,3-5H2,1-2H3,(H,14,15)(H,16,17)
SMILES (Click to copy)
C(C)C(O)C1=C(C)C(C(=O)O)=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
169118
PubChem CID
129725053

Calculated Physicochemical Properties

Heavy Atoms 18
Rings 1
Aromatic Rings 1
Rotatable Bonds 6
Van der Waals Molecular Volume 235.08
Topological Polar Surface Area 107.97
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 1.75
Molar Refractivity 61.61

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Created at
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Updated at
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