Structure Database (LMSD)

O HO O OH O
Common Name
3,4-dimethyl-5-carboxybutyl-2-furanpentanoic acid
Systematic Name
5-(4-carboxybutyl)-3,4-dimethyl-furan-2-yl-pentanoic acid
Synonyms
  • 5,5'-(3,4-dimethylfuran-2,5-diyl)-dipentanoic acid
LM ID
LMFA01150062
Formula
C16H24O5
Exact Mass
Calculate m/z
296.162375
Sum Composition
FA 16:4;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)
VYGIMSNQGYUTNQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H24O5/c1-11-12(2)14(8-4-6-10-16(19)20)21-13(11)7-3-5-9-15(17)18/h3-10H2,1-2H3,(H,17,18)(H,19,20)
SMILES (Click to copy)
C(CCC(O)=O)CC1=C(C)C(C)=C(CCCCC(=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
187482
PubChem CID
86139903

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 1
Aromatic Rings 1
Rotatable Bonds 10
Van der Waals Molecular Volume 295.49
Topological Polar Surface Area 87.74
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 3.49
Molar Refractivity 78.56

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Created at
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Updated at
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