Structure Database (LMSD)

Common Name
17Z-Insignoic acid C
Systematic Name
6-ethoxy-4-oxotetracosa-2E,17Z-dienoic acid
Synonyms
LM ID
LMFA01060253
Formula
C26H46O4
Exact Mass
Calculate m/z
422.33961
Sum Composition
FA 26:3;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Oxo fatty acids [FA0106]
Hydroxy fatty acids [FA0105]
Unsaturated fatty acids [FA0103]

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)
BINCGELDRTZDEL-RBJUHRAPSA-N
InChi (Click to copy)
InChI=1S/C26H46O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(30-4-2)23-24(27)21-22-26(28)29/h9-10,21-22,25H,3-8,11-20,23H2,1-2H3,(H,28,29)/b10-9-,22-21+
SMILES (Click to copy)
C(/C=C/C(=O)CC(OCC)CCCCCCCCCC/C=C\CCCCCC)(=O)O

Other Databases

PubChem CID
171117715

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 0
Aromatic Rings 0
Rotatable Bonds 22
Van der Waals Molecular Volume 482.96
Topological Polar Surface Area 63.60
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 7.99
Molar Refractivity 126.88

Admin

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