Structure Database (LMSD)

Common Name
13-(3,4-dimethyl-5-propylfuran-2-yl)-tridecanoic acid
Systematic Name
13-(5-propyl-3,4-dimethylfuran-2-yl)-tridecanoic acid
Synonyms
  • 13D3
  • 3,4-dimethyl-5-propyl-2-furantridecanoic acid
LM ID
LMFA01150019
Formula
C22H38O3
Exact Mass
Calculate m/z
350.282095
Sum Composition
FA 22:3;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
Bos taurus (#9913)
Mammalia (#40674)
Furan fatty acids - Beneficial or harmful to health?,
Prog Lipid Res, 2017
Pubmed ID: 29051014
Oncorhynchus keta (#8018)
Actinopteri (#186623)
Furan fatty acids - Beneficial or harmful to health?,
Prog Lipid Res, 2017
Pubmed ID: 29051014

String Representations

InChiKey (Click to copy)
IGZNOKSSNQTWMY-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H38O3/c1-4-15-20-18(2)19(3)21(25-20)16-13-11-9-7-5-6-8-10-12-14-17-22(23)24/h4-17H2,1-3H3,(H,23,24)
SMILES (Click to copy)
CCCC1=C(C)C(C)=C(CCCCCCCCCCCCC(=O)O)O1

Other Databases

HMDB ID
HMDB0112078
CHEBI ID
177123
PubChem CID
71374382

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 1
Aromatic Rings 1
Rotatable Bonds 15
Van der Waals Molecular Volume 384.35
Topological Polar Surface Area 50.44
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 6.77
Molar Refractivity 104.30

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Updated at
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