Structure Database (LMSD)

Systematic Name
Octadec-2E-en-4-ynedioic acid
Synonyms
LM ID
LMFA01031259
Formula
Exact Mass
Calculate m/z
278.22458
Sum Composition
Status
Curated

Classification

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

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

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

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

Admin

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