Structure Database (LMSD)

Common Name
Aspergillusether G
Systematic Name
Synonyms
LM ID
LMPK13090049
Status
Active
Exact Mass
Calculate m/z
460.024724
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

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

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 6.38
Molar Refractivity 113.12

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