Structure Database (LMSD)

Common Name
9-(3,4-dimethyl-5-pentylfuran-2-yl)-nonanoic acid
Systematic Name
9-(5-penthyl-3,4-dimetylfuran-2-yl)-nonanoic acid
Synonyms
  • 9D5
LM ID
LMFA01150011
Formula
C20H34O3
Exact Mass
Calculate m/z
322.250795
Sum Composition
FA 20:3;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

Reference
Furan fatty acids: Occurrence, synthesis, and reactions. Are furan fatty acids responsible for the cardioprotective effects of a fish diet? Gerhard Spiteller. Lipids, Volume 40, Issue 8, August 2005. pp 755–771.

https://link.springer.com/article/10.1007/s11745-005-1438-5

String Representations

InChiKey (Click to copy)
GGNZKBPHAMNUOU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H34O3/c1-4-5-10-13-18-16(2)17(3)19(23-18)14-11-8-6-7-9-12-15-20(21)22/h4-15H2,1-3H3,(H,21,22)
SMILES (Click to copy)
C(CC)CCC1=C(C)C(C)=C(CCCCCCCCC(=O)O)O1

Other Databases

HMDB ID
HMDB0061645
CHEBI ID
187029
PubChem CID
13963865

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 1
Aromatic Rings 1
Rotatable Bonds 13
Van der Waals Molecular Volume 349.75
Topological Polar Surface Area 50.44
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 5.99
Molar Refractivity 95.07

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Updated at
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