Structure Database (LMSD)

Common Name
2-(5-hexadecylfuran-2-yl)-acetic acid
Systematic Name
5-hexadecyl-2-furanethanoic acid
Synonyms
LM ID
LMFA01150044
Formula
C22H38O3
Exact Mass
Calculate m/z
350.282095
Sum Composition
FA 22:3;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]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Plakortis simplex (#252963)
Homoscleromorpha (#80999)
Furan fatty acids - Beneficial or harmful to health?,
Prog Lipid Res, 2017
Pubmed ID: 29051014

String Representations

InChiKey (Click to copy)
MYKNDMTYMCTYAG-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-18-21(25-20)19-22(23)24/h17-18H,2-16,19H2,1H3,(H,23,24)
SMILES (Click to copy)
C(CCCCCCCCCCCCC)CCC1=CC=C(CC(=O)O)O1

Other Databases

CHEBI ID
187337
PubChem CID
10473105

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 1
Aromatic Rings 1
Rotatable Bonds 17
Van der Waals Molecular Volume 384.35
Topological Polar Surface Area 50.44
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 6.93
Molar Refractivity 104.06

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Updated at
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