Structure Database (LMSD)

Common Name
9-(3,4-dimethyl-5-butylfuran-2-yl)-nonanoic acid
Systematic Name
9-(5-butyl-3,4-dimethylfuran-2-yl)-nonanoic acid
Synonyms
  • 9D4
  • 3,4-dimethyl-5-butyl-2-furannonanoic acid
LM ID
LMFA01150022
Formula
C19H32O3
Exact Mass
Calculate m/z
308.235145
Sum Composition
FA 19:3;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
Procambarus clarkii (#6728)
Malacostraca (#6681)
Furan fatty acids - Beneficial or harmful to health?,
Prog Lipid Res, 2017
Pubmed ID: 29051014

String Representations

InChiKey (Click to copy)
IZEBSZFMLJHHME-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C19H32O3/c1-4-5-12-17-15(2)16(3)18(22-17)13-10-8-6-7-9-11-14-19(20)21/h4-14H2,1-3H3,(H,20,21)
SMILES (Click to copy)
C(C)CCC1=C(C)C(C)=C(CCCCCCCCC(=O)O)O1

Other Databases

HMDB ID
HMDB0112100
CHEBI ID
187691
PubChem CID
131819629

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 1
Aromatic Rings 1
Rotatable Bonds 12
Van der Waals Molecular Volume 332.45
Topological Polar Surface Area 50.44
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 5.60
Molar Refractivity 90.45

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Updated at
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