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Structure Database (LMSD)

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Common Name

9-(5-pentylfuran-2-yl)-nonanoic acid

Systematic Name

5-pentyl-2-furannonanoic acid

Synonyms

10,13-Epoxy-10,12-ODE

LM ID

LMFA01150042

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

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

synthetic construct (#32630)

Furan fatty acids - Beneficial or harmful to health?,
Prog Lipid Res, 2017

Pubmed ID: 29051014

String Representations

InChiKey (Click to copy)

BJTONYHCPUUWFX-UHFFFAOYSA-N

InChi (Click to copy)

InChI=1S/C18H30O3/c1-2-3-8-11-16-14-15-17(21-16)12-9-6-4-5-7-10-13-18(19)20/h14-15H,2-13H2,1H3,(H,19,20)

SMILES (Click to copy)

C(CC)CCC1=CC=C(CCCCCCCCC(=O)O)O1

Other Databases

HMDB ID

HMDB0112102

PubChem CID

53685760

Cayman ID

26767

Calculated Physicochemical Properties

Heavy Atoms 21

Rings 1

Aromatic Rings 1

Rotatable Bonds 13

Van der Waals Molecular Volume 315.15

Topological Polar Surface Area 50.44

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 3

logP 5.37

Molar Refractivity 85.60

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Created at

Updated at

2nd Dec 2024