Structure Database (LMSD)

Common Name
21Z-Insignoic acid C
Systematic Name
6-ethoxy-4-oxotetracosa-2E,21Z-dienoic acid
Synonyms
LM ID
LMFA01060256
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)
CNMHLOQRVFSLTR-REBCQANJSA-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/h5-6,21-22,25H,3-4,7-20,23H2,1-2H3,(H,28,29)/b6-5-,22-21+
SMILES (Click to copy)
C(/C=C/C(=O)CC(OCC)CCCCCCCCCCCCCC/C=C\CC)(=O)O

Other Databases

PubChem CID
171117718

Calculated Physicochemical Properties

Heavy Atoms 30
Rings
Aromatic Rings
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