Structure Database (LMSD)

Cl Cl OH OH O HO
Common Name
Aspergillusether E
Systematic Name
Synonyms
LM ID
LMPK13090056
Formula
C18H18O4Cl2
Exact Mass
Calculate m/z
368.058216
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)
LKYQMGQVBWPZDZ-VMPITWQZSA-N
InChi (Click to copy)
InChI=1S/C18H18Cl2O4/c1-5-8(2)13-15(20)16(22)10(4)17(23)18(13)24-11-6-9(3)14(19)12(21)7-11/h5-7,21-23H,1-4H3/b8-5+
SMILES (Click to copy)
C1(C)=C(Cl)C(O)=CC(OC2=C(/C(/C)=C/C)C(Cl)=C(O)C(C)=C2O)=C1

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
164613982

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 2
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 320.54
Topological Polar Surface Area 69.92
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 5.94
Molar Refractivity 96.77

Admin

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