Structure Database (LMSD)

Common Name
7-(3-methyl-5-pentylfuran-2-yl)-heptanoic acid
Systematic Name
7-(5-pentyl-3-methylfuran-2-yl)-heptanoic acid
Synonyms
  • 7M5
  • 3-methyl-5-pentyl-2-furanheptanoic acid
LM ID
LMFA01150026
Formula
C17H28O3
Exact Mass
Calculate m/z
280.203845
Sum Composition
FA 17:3;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)
LTMUZWVWMSMAQO-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H28O3/c1-3-4-7-10-15-13-14(2)16(20-15)11-8-5-6-9-12-17(18)19/h13H,3-12H2,1-2H3,(H,18,19)
SMILES (Click to copy)
C(CC)CCC1=CC(C)=C(CCCCCCC(=O)O)O1

Other Databases

HMDB ID
HMDB0112095
CHEBI ID
184473
PubChem CID
54051934

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 1
Aromatic Rings 1
Rotatable Bonds 11
Van der Waals Molecular Volume 297.85
Topological Polar Surface Area 50.44
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 4.90
Molar Refractivity 81.10

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Updated at
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