Structure Database (LMSD)

Common Name
3-(3,4-dimethyl-5-pentylfuran-2-yl)-propanoic acid
Systematic Name
3-(5-pentyl-3,4-dimethylfuran-2-yl)-propanoic acid
Synonyms
  • 3D5
  • 3,4-dimethyl-5-pentyl-2-furanpropanoic acid
LM ID
LMFA01150023
Status
Active
Exact Mass
Calculate m/z
238.156895
Formula
C14H22O3
Abbrev
FA 14:3;O
Show lipids differing only in stereochemistry/bond geometry
Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

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]

String Representations

InChiKey (Click to copy)
OSCJFAHVJDDMFL-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C14H22O3/c1-4-5-6-7-12-10(2)11(3)13(17-12)8-9-14(15)16/h4-9H2,1-3H3,(H,15,16)
SMILES (Click to copy)
C(CC)CCC1=C(C)C(C)=C(CCC(=O)O)O1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Sarcophyton glaucum (#70919)
Anthozoa (#6101)
Furan fatty acids - Beneficial or harmful to health?,
Prog Lipid Res, 2017
Pubmed ID: 29051014

Other Databases

HMDB ID
HMDB0112083
CHEBI ID
168605
PubChem CID
23425504

Calculated Physicochemical Properties

Heavy Atoms 17
Rings 1
Aromatic Rings 1
Rotatable Bonds 7
Van der Waals Molecular Volume 245.95
Topological Polar Surface Area 50.44
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 3.65
Molar Refractivity 67.37

Admin

Created at
-
Updated at
-