Structure Database (LMSD)

O OH OH O O O
Common Name
3-carboxy-4-methyl-5-(4-oxopentyl)-2-furanpropanoic acid
Systematic Name
3-carboxy-4-methyl-5-(4-oxopentyl)-furan-2-yl-propanoic acid
Synonyms
  • 2-(2-carboxyethyl)-4-methyl-5-(4-oxopentyl)-furan-3-carboxylic acid
  • 3-carboxy-4-methyl-5-(3-acetyl-propyl)-furan-2-yl-propanoic acid
LM ID
LMFA01150067
Formula
C14H18O6
Exact Mass
Calculate m/z
282.11034
Sum Composition
FA 14:5;O4
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]
Oxo fatty acids [FA0106]

String Representations

InChiKey (Click to copy)
OWPHNZJOHJVXST-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C14H18O6/c1-8(15)4-3-5-10-9(2)13(14(18)19)11(20-10)6-7-12(16)17/h3-7H2,1-2H3,(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

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

Other Databases

CHEBI ID
185438
PubChem CID
134812142

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 1
Aromatic Rings 1
Rotatable Bonds 8
Van der Waals Molecular Volume 267.04
Topological Polar Surface Area 104.81
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 2.22
Molar Refractivity 69.98

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Created at
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Updated at
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