Structure Database (LMSD)

Common Name
3-carboxy-4-methyl-5-(4-hydroxypentyl)-2-furanpropanoic acid
Systematic Name
3-carboxy-4-methyl-5-(4-hydroxypentyl)-2-furanpropanoic acid
Synonyms
  • 2-(2-carboxyethyl)-5-(4-hydroxypentyl)-4-methylfuran-3-carboxylic acid
LM ID
LMFA01150068
Formula
C14H20O6
Exact Mass
Calculate m/z
284.12599
Sum Composition
FA 14:4;O4
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]
Hydroxy fatty acids [FA0105]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
[Separation and characterization of acidic urine constituents (author's transl)].,
J Chromatogr, 1979
Pubmed ID: 544607

String Representations

InChiKey (Click to copy)
AVEHUFGEHJWCFG-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C14H20O6/c1-8(15)4-3-5-10-9(2)13(14(18)19)11(20-10)6-7-12(16)17/h8,15H,3-7H2,1-2H3,(H,16,17)(H,18,19)
SMILES (Click to copy)
O=C(O)CCC1=C(C(O)=O)C(C)=C(O1)CCCC(O)C

Other Databases

CHEBI ID
177113
PubChem CID
134812143

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 1
Aromatic Rings 1
Rotatable Bonds 8
Van der Waals Molecular Volume 269.68
Topological Polar Surface Area 107.97
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 2.29
Molar Refractivity 71.49

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Updated at
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