Structure Database (LMSD)

Common Name
9-(3,4-dimethyl-5-propylfuran-2-yl)-nonanoic acid
Systematic Name
9-(5-propyl-3,4-dimethylfuran-2-yl)-nonanoic acid
Synonyms
  • 9D3
LM ID
LMFA01150009
Formula
C18H30O3
Exact Mass
Calculate m/z
294.219495
Sum Composition
FA 18:3;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)
NMZGYZMOQZXEOU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H30O3/c1-4-11-16-14(2)15(3)17(21-16)12-9-7-5-6-8-10-13-18(19)20/h4-13H2,1-3H3,(H,19,20)
SMILES (Click to copy)
CCCC1=C(C)C(C)=C(CCCCCCCCC(=O)O)O1

Other Databases

HMDB ID
HMDB0061644
PubChem CID
13963864

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 1
Aromatic Rings 1
Rotatable Bonds 11
Van der Waals Molecular Volume 315.15
Topological Polar Surface Area 50.44
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 5.21
Molar Refractivity 85.84

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Updated at
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