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
Status
Active
Exact Mass
Calculate m/z
364.297745
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

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

Other Databases

HMDB ID
PubChem CID

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

Admin

Created at
-
Updated at
19th Jul 2021