Structure Database (LMSD)

Common Name
5-(3-methyl-5-pentylfuran-2-yl)-pentanoic acid
Systematic Name
5-(5-pentyl-3-methylfuran-2-yl)-pentanoic acid
Synonyms
  • 5M5
  • 3-methyl-5-pentyl-2-furanpentanoic acid
LM ID
LMFA01150025
Formula
C15H24O3
Exact Mass
Calculate m/z
252.172545
Sum Composition
FA 15:3;O
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
Shewanella putrefaciens (#24)
Gammaproteobacteria (#1236)
Furan fatty acids - Beneficial or harmful to health?,
Prog Lipid Res, 2017
Pubmed ID: 29051014

String Representations

InChiKey (Click to copy)
OVQQXXHYNCJQNP-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H24O3/c1-3-4-5-8-13-11-12(2)14(18-13)9-6-7-10-15(16)17/h11H,3-10H2,1-2H3,(H,16,17)
SMILES (Click to copy)
C(CC)CCC1=CC(C)=C(CCCCC(=O)O)O1

Other Databases

HMDB ID
HMDB0112086
CHEBI ID
191627
PubChem CID
54171982

Calculated Physicochemical Properties

Heavy Atoms 18
Rings 1
Aromatic Rings 1
Rotatable Bonds 9
Van der Waals Molecular Volume 263.25
Topological Polar Surface Area 50.44
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 4.12
Molar Refractivity 71.86

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