Structure Database (LMSD)

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

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]

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

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

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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