Structure Database (LMSD)

Systematic Name
Octadec-2E-en-4-ynedioic acid
Synonyms
LM ID
LMFA01031259
Status
Active
Exact Mass
Calculate m/z
278.22458
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)
GTMFGWXGRXIATH-WUKNDPDISA-N
InChi (Click to copy)
InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h16-17H,2-13H2,1H3,(H,19,20)/b17-16+
SMILES (Click to copy)
C(/C=C/C#CCCCCCCCCCCCCC)(=O)O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Nanodea muscosa (#463667)
Magnoliopsida (#3398)
Acetylenic acids from the aerial parts of Nanodea muscosa.,
J Nat Prod, 2003
Pubmed ID: 12762819

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 20
Rings
Aromatic Rings
Rotatable Bonds 12
Van der Waals Molecular Volume 326.98
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 5.33
Molar Refractivity 85.63

Reactions

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Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
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Reactions graph legend

Admin

Created at
21st Jul 2021
Updated at
25th Apr 2022