Structure Database (LMSD)

Common Name
7-(3,4-dimethyl-5-pentylfuran-2-yl)-heptanoic acid
Systematic Name
7-(5-pentyl-3,4-dimethylfuran-2-yl)-heptanoic acid
Synonyms
  • 7D5
  • 3,4-dimethyl-5-pentyl-2-furanheptanoic acid
LM ID
LMFA01150027
Formula
C18H30O3
Exact Mass
Calculate m/z
294.219495
Sum Composition
FA 18:3;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
Bos taurus (#9913)
Mammalia (#40674)
Furan fatty acids - Beneficial or harmful to health?,
Prog Lipid Res, 2017
Pubmed ID: 29051014

String Representations

InChiKey (Click to copy)
RFNALLFQILGKLF-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H30O3/c1-4-5-8-11-16-14(2)15(3)17(21-16)12-9-6-7-10-13-18(19)20/h4-13H2,1-3H3,(H,19,20)
SMILES (Click to copy)
C(CC)CCC1=C(C)C(C)=C(CCCCCCC(=O)O)O1

Other Databases

HMDB ID
HMDB0039603
CHEBI ID
165397
PubChem CID
13963863

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 1
Aromatic Rings 1
Rotatable Bonds 11
Van der Waals Molecular Volume 315.15
Topological Polar Surface Area 50.44
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 5.21
Molar Refractivity 85.84

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Created at
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Updated at
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