Structure Database (LMSD)

OH O Cl O OH O Cl HO Cl
Common Name
Aspergillusether I
Systematic Name
Synonyms
LM ID
LMPK13090051
Formula
C20H19O6Cl3
Exact Mass
Calculate m/z
460.024724
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
FUFHUSNKLGKGNP-VOTSOKGWSA-N
InChi (Click to copy)
InChI=1S/C20H19Cl3O6/c1-6-7(2)10-13(22)17(28-5)9(4)15(24)19(10)29-18-11(20(26)27)8(3)12(21)16(25)14(18)23/h6,24-25H,1-5H3,(H,26,27)/b7-6+
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)=C1C(O)=O

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

Other Databases

PubChem CID
170990777

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 2
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 385.29
Topological Polar Surface Area 96.22
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 6.60
Molar Refractivity 113.63

Admin

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