Structure Database (LMSD)

Common Name
cis-Dehydromatricaria ester
Systematic Name
methyl dec-2Z-en-4,6,8-triynoate
Synonyms
  • cis-DME
LM ID
LMFA07011189
Formula
C11H8O2
Exact Mass
Calculate m/z
172.05243
Sum Composition
SFE 11:7
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Fatty esters [FA07]
Short fatty esters [FA0710]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Artemisia ordosica (#1027791)
Magnoliopsida (#3398)
Essential oil and polyacetylenes from Artemisia ordosica and their bioactivities against Tribolium castaneum Herbst (Coleoptera: Tenebrionidae),
Industrial Crops and Products, 2017

String Representations

InChiKey (Click to copy)
LBAVIXQTLKRIGP-KTKRTIGZSA-N
InChi (Click to copy)
InChI=1S/C11H8O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h9-10H,1-2H3/b10-9-
SMILES (Click to copy)
C(/C=C\C#CC#CC#CC)(=O)OC

Other Databases

KEGG ID
C08774
PubChem CID
5281309

Calculated Physicochemical Properties

Heavy Atoms 13
Rings
Aromatic Rings
Rotatable Bonds 2
Van der Waals Molecular Volume 195.32
Topological Polar Surface Area 26.30
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 0.75
Molar Refractivity 50.16

Admin

Created at
26th Oct 2021
Updated at
6th Jun 2022