Structure Database (LMSD)

Common Name
Ecklonialactone A
Systematic Name
(1R,2S,9Z,12Z,14S,15R,17S)-2-ethyl-3,16-dioxatricyclo[12.4.0.015,17]octadeca-9,12-dien-4-one
Synonyms
LM ID
LMFA02000417
Formula
C18H26O3
Exact Mass
Calculate m/z
290.188195
Sum Composition
FA 18:5;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Octadecanoids [FA02]
Other Octadecanoids [FA0200]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Eisenia bicyclis (#6395)
Phaeophyceae (#2870)
Novel oxylipin metabolites from the brown alga Eisenia bicyclis.,
J Nat Prod, 2003
Pubmed ID: 14575430

String Representations

InChiKey (Click to copy)
GZNRNQVZDUCYFB-SOVGUPCDSA-N
InChi (Click to copy)
InChI=1S/C18H26O3/c1-2-15-14-12-16-18(21-16)13(14)10-8-6-4-3-5-7-9-11-17(19)20-15/h3-4,8,10,13-16,18H,2,5-7,9,11-12H2,1H3/b4-3-,10-8-/t13-,14+,15-,16-,18+/m0/s1
SMILES (Click to copy)
C1CCCCC(=O)O[C@@H](CC)[C@@H]2C[C@@H]3O[C@@H]3[C@H]2C=CCC=1

Other Databases

CHEBI ID
168744
PubChem CID
23428255

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 3
Aromatic Rings
Rotatable Bonds 1
Van der Waals Molecular Volume 301.33
Topological Polar Surface Area 40.90
Hydrogen Bond Donors
Hydrogen Bond Acceptors 3
logP 4.65
Molar Refractivity 83.33

Admin

Created at
14th Nov 2024
Updated at
14th Nov 2024