LIPID MAPS

Structure Database (LMSD)

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Common Name

5-(3,4-dimethyl-5-pentylfuran-2-yl)-pentanoic acid

Systematic Name

5-(5-pentyl-3,4-dimethylfuran-2-yl)-pentanoic acid

Synonyms

5D5
3,4-dimethyl-5-pentyl-2-furanpentanoic acid

LM ID

LMFA01150024

Formula

C₁₆H₂₆O₃

Exact Mass

Calculate m/z

266.188195

Sum Composition

FA 16:3;O

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

IVHFOCAFZRRFIX-UHFFFAOYSA-N

InChi (Click to copy)

InChI=1S/C16H26O3/c1-4-5-6-9-14-12(2)13(3)15(19-14)10-7-8-11-16(17)18/h4-11H2,1-3H3,(H,17,18)

SMILES (Click to copy)

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

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Bos taurus (#9913)

Mammalia (#40674)

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

Pubmed ID: 29051014

Perna canaliculus (#38949)

Bivalvia (#6544)

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

Pubmed ID: 29051014

Other Databases

HMDB ID

HMDB0112085

CHEBI ID

184235

PubChem CID

85564651

Calculated Physicochemical Properties

Heavy Atoms 19

Rings 1

Aromatic Rings 1

Rotatable Bonds 9

Van der Waals Molecular Volume 280.55

Topological Polar Surface Area 50.44

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 3

logP 4.43

Molar Refractivity 76.60

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