Structure Database (LMSD)

OH O Cl OH OH O Cl HO Cl
Common Name
Aspergillusether H
Systematic Name
Synonyms
LM ID
LMPK13090050
Formula
C19H17O6Cl3
Exact Mass
Calculate m/z
446.009074
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)
SDAJISZDJQZUNR-AATRIKPKSA-N
InChi (Click to copy)
InChI=1S/C19H17Cl3O6/c1-5-6(2)9-12(21)14(23)8(4)15(24)18(9)28-17-10(19(26)27)7(3)11(20)16(25)13(17)22/h5,23-25H,1-4H3,(H,26,27)/b6-5+
SMILES (Click to copy)
C1(C)=C(Cl)C(O)=C(Cl)C(OC2=C(/C(/C)=C/C)C(Cl)=C(O)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
170990779

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 2
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 367.99
Topological Polar Surface Area 107.22
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 6.29
Molar Refractivity 108.74

Admin

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