Structure Database (LMSD)
Common Name
16Z-Insignoic acid E
Systematic Name
Ethyl 6-ethoxy-4-oxotetracosa-2E,16Z-dienoate
Synonyms
LM ID
LMFA07100015
Formula
Exact Mass
Calculate m/z
450.37091
Sum Composition
Status
Active
3D model of 16Z-Insignoic acid E
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
AMRDDACTHJMFTE-YVWCZWDDSA-N
InChi (Click to copy)
InChI=1S/C28H50O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(31-5-2)25-26(29)23-24-28(30)32-6-3/h12-13,23-24,27H,4-11,14-22,25H2,1-3H3/b13-12-,24-23+
SMILES (Click to copy)
C(/C=C/C(=O)CC(OCC)CCCCCCCCC/C=C\CCCCCCC)(=O)OCC
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Endiandra
(#128617)
Magnoliopsida
(#3398)
Insignoic acids A - E, unusual α, β-unsaturated keto fatty acids isolated from the exocarp of Australian rainforest tree Endiandra insignis (Lauraceae).,
Fitoterapia, 2023
Fitoterapia, 2023
Pubmed ID:
38168569
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
32
Rings
Aromatic Rings
Rotatable Bonds
24
Van der Waals Molecular Volume
517.56
Topological Polar Surface Area
52.60
Hydrogen Bond Donors
Hydrogen Bond Acceptors
4
logP
8.75
Molar Refractivity
136.37
Admin
Created at
11th Jan 2024
Updated at
11th Jan 2024