Structure Database (LMSD)

Common Name
5,6-Epoxyoctadeca-7,9-diynoic acid
Systematic Name
5,6-Epoxyoctadeca-7,9-diynoic acid
Synonyms
LM ID
LMFA01070030
Status
Active
Exact Mass
Calculate m/z
290.188195
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)
XLDNBXDVNANPCY-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H26O3/c1-2-3-4-5-6-7-8-9-10-11-13-16-17(21-16)14-12-15-18(19)20/h16-17H,2-8,12,14-15H2,1H3,(H,19,20)
SMILES (Click to copy)
C(CCCC1OC1C#CC#CCCCCCCCC)(=O)O

References

Reference
Novel Acetylenic Acids from the Root Bark of Paramacrolobium caeruleum: Inhibitors of 3-Hydroxy-3-methyl-glutaryl Coenzyme A Reductase
J. Nat. Prod. 1989
DOI: 10.1021/np50061a020

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Paramacrolobium coeruleum (#162869)
Magnoliopsida (#3398)
Novel Acetylenic Acids from the Root Bark of Paramacrolobium caeruleum: Inhibitors of 3-Hydroxy-3-methyl-glutaryl Coenzyme A Reductase,
J. Nat. Prod., 1989

Other Databases

PubChem CID
PlantFA ID

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 1
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 320.77
Topological Polar Surface Area 49.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 4.34
Molar Refractivity 84.72

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Created at
-
Updated at
4th May 2021