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
Status
Active
Exact Mass
Calculate m/z
244.07356
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

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

Other Databases

CHEBI ID
PubChem CID

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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