Structure Database (LMSD)

Common Name
17Z-Insignoic acid E
Systematic Name
Ethyl 6-ethoxy-4-oxotetracosa-2E,17Z-dienoate
Synonyms
LM ID
LMFA07100016
Formula
C28H50O4
Exact Mass
Calculate m/z
450.37091
Sum Composition
SFE 28:3;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Short fatty esters [FA0710]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Oxo fatty acids [FA0106]

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
Pubmed ID: 38168569

String Representations

InChiKey (Click to copy)
MGJDUUKLBZLNHH-IOTPHDSWSA-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/h11-12,23-24,27H,4-10,13-22,25H2,1-3H3/b12-11-,24-23+
SMILES (Click to copy)
C(/C=C/C(=O)CC(OCC)CCCCCCCCCC/C=C\CCCCCC)(=O)OCC

Other Databases

PubChem CID
171117772

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 0
Aromatic Rings 0
Rotatable Bonds 24
Van der Waals Molecular Volume 517.56
Topological Polar Surface Area 52.60
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 4
logP 8.75
Molar Refractivity 136.37

Admin

Created at
11th Jan 2024
Updated at
30th Jan 2024