Structure Database (LMSD)

Common Name
5-((E)-hept-4-en-2-yne-1-one-1-yl)-2-furanacrylic acid
Systematic Name
(E)-3-(5-((E)-hept-4-en-2-ynoyl)-furan-2-yl)-acrylic acid
Synonyms
  • (E)-3-(5-((E)-hept-4-en-2-yn-1-yl)-furan-2-yl)-acrylic acid
  • wyerone
LM ID
LMFA01150045
Formula
C14H12O4
Exact Mass
Calculate m/z
244.07356
Sum Composition
FA 14:8;O2
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]
Oxo fatty acids [FA0106]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Vicia faba (#3906)
Magnoliopsida (#3398)
Furan fatty acids - Beneficial or harmful to health?,
Prog Lipid Res, 2017
Pubmed ID: 29051014

String Representations

InChiKey (Click to copy)
ZLZFXXJOALTVDA-FJMRRMLCSA-N
InChi (Click to copy)
InChI=1S/C14H12O4/c1-2-3-4-5-6-12(15)13-9-7-11(18-13)8-10-14(16)17/h3-4,7-10H,2H2,1H3,(H,16,17)/b4-3+,10-8+
SMILES (Click to copy)
C(=O)(C#C/C=C/CC)C1=CC=C(/C=C/C(=O)O)O1

Other Databases

CHEBI ID
187264
PubChem CID
6123028

Calculated Physicochemical Properties

Heavy Atoms 18
Rings 1
Aromatic Rings 1
Rotatable Bonds 4
Van der Waals Molecular Volume 241.54
Topological Polar Surface Area 67.51
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 2.53
Molar Refractivity 66.92

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Updated at
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