Structure Database (LMSD)

Common Name
(2Z, 8Z)-10-Isobutyryloxy matricaria ester
Systematic Name
Methyl (2Z,8Z)-10-[(Z)-isobutoyl]oxydeca-2,8-dien-4,6-diynoate
Synonyms
LM ID
LMFA07011193
Formula
C15H16O4
Exact Mass
Calculate m/z
260.10486
Sum Composition
WE 15:7;O2
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

Classification

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

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

String Representations

InChiKey (Click to copy)
ARJHCOWIKBCCDX-WGEIWTTOSA-N
InChi (Click to copy)
InChI=1S/C15H16O4/c1-13(2)15(17)19-12-10-8-6-4-5-7-9-11-14(16)18-3/h8-11,13H,12H2,1-3H3/b10-8-,11-9-
SMILES (Click to copy)
C(/C=C\C#CC#C/C=C\COC(=O)C(C)C)(=O)OC

Other Databases

PubChem CID
171118712

Calculated Physicochemical Properties

Heavy Atoms 19
Rings
Aromatic Rings
Rotatable Bonds 6
Van der Waals Molecular Volume 282.10
Topological Polar Surface Area 52.60
Hydrogen Bond Donors
Hydrogen Bond Acceptors 4
logP 1.76
Molar Refractivity 72.14

Admin

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