Structure Database (LMSD)

O O Cl OH OH O HO Cl
Common Name
Aspergillusether D
Systematic Name
Synonyms
LM ID
LMPK13090053
Formula
C20H20O6Cl2
Exact Mass
Calculate m/z
426.063696
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)
JYBXDWXPXSTXCT-SOFGYWHQSA-N
InChi (Click to copy)
InChI=1S/C20H20Cl2O6/c1-6-8(2)13-16(22)17(24)10(4)18(25)19(13)28-12-7-11(23)15(21)9(3)14(12)20(26)27-5/h6-7,23-25H,1-5H3/b8-6+
SMILES (Click to copy)
C1(C)=C(Cl)C(O)=CC(OC2=C(/C(/C)=C/C)C(Cl)=C(O)C(C)=C2O)=C1C(OC)=O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Aspergillus unguis (#40381)
Eurotiomycetes (#147545)
Diphenyl ethers and indanones from the soil-derived fungus Aspergillus unguis PSU-RSPG204,
Tetrahedron, 2017

Other Databases

PubChem CID
139590216

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 2
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 370.08
Topological Polar Surface Area 96.22
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 5.73
Molar Refractivity 108.11

Admin

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