Structure Database (LMSD)

Common Name
Aspergillusether J
Systematic Name
Synonyms
LM ID
LMPK13090052
Formula
C19H19O4Cl3
Exact Mass
Calculate m/z
416.034894
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Aromatic polyketides [PK13]
Diphenyl ethers, biphenyls, dibenzyls and stilbenes [PK1309]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Aspergillus unguis (#40381)
Eurotiomycetes (#147545)
Diphenyl ethers and depsidones from the endophytic fungus Aspergillus unguis BCC54176,
Tetrahedron, 2022

String Representations

InChiKey (Click to copy)
RYLUUXUNILCPEX-SOFGYWHQSA-N
InChi (Click to copy)
InChI=1S/C19H19Cl3O4/c1-6-8(2)12-15(22)18(25-5)10(4)16(23)19(12)26-11-7-9(3)13(20)17(24)14(11)21/h6-7,23-24H,1-5H3/b8-6+
SMILES (Click to copy)
C1(C)=C(Cl)C(O)=C(Cl)C(OC2=C(/C(/C)=C/C)C(Cl)=C(OC)C(C)=C2O)=C1

Other Databases

PubChem CID
170990776

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 2
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 353.05
Topological Polar Surface Area 58.92
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 6.90
Molar Refractivity 106.67

Admin

Created at
5th Feb 2022
Updated at
5th Feb 2022