Structure Database (LMSD)

Common Name
13-(3-methyl-5-pentylfuran-2-yl)-tridecanoic acid
Systematic Name
13-(5-pentyl-3-methylfuran-2-yl)-tridecanoic acid
Synonyms
  • 13M5
LM ID
LMFA01150014
Formula
C23H40O3
Exact Mass
Calculate m/z
364.297745
Sum Composition
FA 23:3;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]
Hydroxy fatty acids [FA0105]

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)
JXBLMIJDQFTVIE-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C23H40O3/c1-3-4-13-16-21-19-20(2)22(26-21)17-14-11-9-7-5-6-8-10-12-15-18-23(24)25/h19H,3-18H2,1-2H3,(H,24,25)
SMILES (Click to copy)
C(CC)CCC1=CC(C)=C(CCCCCCCCCCCCC(=O)O)O1

Other Databases

HMDB ID
HMDB0061648
CHEBI ID
192129
PubChem CID
71443943

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 1
Aromatic Rings 1
Rotatable Bonds 17
Van der Waals Molecular Volume 401.65
Topological Polar Surface Area 50.44
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 7.24
Molar Refractivity 108.80

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Created at
-
Updated at
19th Jul 2021