Structure Database (LMSD)

Common Name
9-(3-methyl-5-propylfuran-2-yl)-nonanoic acid
Systematic Name
9-(5-propyl-3-methylfuran-2-yl)-nonanoic acid
Synonyms
  • 9M3
  • 3-methyl-5-propyl-2-furannonanoic acid
LM ID
LMFA01150017
Status
Active
Exact Mass
Calculate m/z
280.203845
Formula
C17H28O3
Abbrev
FA 17:3;O
Show lipids differing only in stereochemistry/bond geometry
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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)
KBPXPNAPONVMFL-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H28O3/c1-3-10-15-13-14(2)16(20-15)11-8-6-4-5-7-9-12-17(18)19/h13H,3-12H2,1-2H3,(H,18,19)
SMILES (Click to copy)
CCCC1=CC(C)=C(CCCCCCCCC(=O)O)O1

References

Reference
Furan fatty acids – Beneficial or harmful to health?
Long Xua, Andrew J. Sinclair, Muniba Faiza, Daoming Li, Xianlin Han, Huiyong Yin,
Yonghua Wang. Progress in Lipid Research, Volume 68, October 2017, pp. 119-137.

https://www.sciencedirect.com/science/article/pii/S016378271730053X

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Gadus morhua (#8049)
Actinopteri (#186623)
Furan fatty acids - Beneficial or harmful to health?,
Prog Lipid Res, 2017
Pubmed ID: 29051014

Other Databases

HMDB ID
HMDB0094642
CHEBI ID
174000
PubChem CID
86017621

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 1
Aromatic Rings 1
Rotatable Bonds 11
Van der Waals Molecular Volume 297.85
Topological Polar Surface Area 50.44
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 4.90
Molar Refractivity 81.10

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