Structure Database (LMSD)

Common Name
13-(3,4-dimethyl-5-pentylfuran-2-yl)-tridecanoic acid
Systematic Name
13-(5-pentyl-3,4-dimethylfuran-2-yl)-tridecanoic acid
Synonyms
  • 13D5
LM ID
LMFA01150015
Formula
C24H42O3
Exact Mass
Calculate m/z
378.313395
Sum Composition
FA 24:3;O
Status
Curated
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
Cladistia (#1338366)
Furan fatty acids: occurrence, synthesis, and reactions. Are furan fatty acids responsible for the cardioprotective effects of a fish diet?,
Lipids, 2005
Pubmed ID: 16296395

String Representations

InChiKey (Click to copy)
RCISJPUCXSEESK-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C24H42O3/c1-4-5-14-17-22-20(2)21(3)23(27-22)18-15-12-10-8-6-7-9-11-13-16-19-24(25)26/h4-19H2,1-3H3,(H,25,26)
SMILES (Click to copy)
C1(C)C(C)=C(CCCCCCCCCCCCC(=O)O)OC=1CCCCC

Other Databases

HMDB ID
HMDB0061649
CHEBI ID
195576
PubChem CID
71443942

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 1
Aromatic Rings 1
Rotatable Bonds 17
Van der Waals Molecular Volume 418.95
Topological Polar Surface Area 50.44
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 7.55
Molar Refractivity 113.54

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Updated at
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