Structure Database (LMSD)

O O O O
Common Name
(2Z,8Z)-10-Angeloyloxy matricaria ester
Systematic Name
Methyl (2Z,8Z)-10-[(Z)-2-methylbut-2-enoyl]oxydeca-2,8-dien-4,6-diynoate
Synonyms
LM ID
LMFA07011191
Formula
C16H16O4
Exact Mass
Calculate m/z
272.10486
Sum Composition
WE 16:8;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Wax monoesters [FA0701]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]

String Representations

InChiKey (Click to copy)
BYGJMPLSVFUVSR-DZZGJHRVSA-N
InChi (Click to copy)
InChI=1S/C16H16O4/c1-4-14(2)16(18)20-13-11-9-7-5-6-8-10-12-15(17)19-3/h4,9-12H,13H2,1-3H3/b11-9-,12-10-,14-4-
SMILES (Click to copy)
C(/C=C\C#CC#C/C=C\COC(=O)/C(=C\C)/C)(=O)OC

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Solidago canadensis var. scabra (#59294)
Magnoliopsida (#3398)
Comprehensive characterization of polyacetylenes and diterpenes from the underground parts of Solidago altissima L. and their contribution to the overall allelopathic activity,
Phytochemistry, 2021
Pubmed ID: 34688040

Other Databases

PubChem CID
6475133

Calculated Physicochemical Properties

Heavy Atoms 20
Rings
Aromatic Rings
Rotatable Bonds 6
Van der Waals Molecular Volume 296.76
Topological Polar Surface Area 52.60
Hydrogen Bond Donors
Hydrogen Bond Acceptors 4
logP 2.07
Molar Refractivity 76.73

Admin

Created at
26th Oct 2021
Updated at
26th Oct 2021