Structure Database (LMSD)

O OH O OH O
Common Name
3-carboxy-4-methyl-5-pentyl-2-furanpropanoic acid
Systematic Name
3-(3-carboxy-4-methyl-5-pentyl-furan-2-yl)-propionic acid
Synonyms
  • CMPentylF
  • 2-(2-carboxyethyl)-4-methyl-5-pentylfuran-3-carboxylic acid
LM ID
LMFA01150047
Formula
C14H20O5
Exact Mass
Calculate m/z
268.131075
Sum Composition
FA 14:4;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)
RIJDKRLRDVBUHJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C14H20O5/c1-3-4-5-6-10-9(2)13(14(17)18)11(19-10)7-8-12(15)16/h3-8H2,1-2H3,(H,15,16)(H,17,18)
SMILES (Click to copy)
C(CC)CCC1=C(C)C(C(=O)O)=C(CCC(=O)O)O1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Identification, Structure Elucidation, and Synthesis of Previously Unknown Urofuranic Acids in Human Blood.,
Eur' J' Org Chem, 1981

Other Databases

HMDB ID
HMDB0061643
CHEBI ID
165398
PubChem CID
194501

Calculated Physicochemical Properties

Heavy Atoms 19
Rings 1
Aromatic Rings 1
Rotatable Bonds 8
Van der Waals Molecular Volume 260.89
Topological Polar Surface Area 87.74
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 3.04
Molar Refractivity 69.59

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Updated at
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