Structure Database (LMSD)

Common Name
Aspergillusether C
Systematic Name
Synonyms
LM ID
LMPK13090054
Formula
C20H21O6Cl
Exact Mass
Calculate m/z
392.102668
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

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

String Representations

InChiKey (Click to copy)
QUPZSFFZSBHXJU-RMKNXTFCSA-N
InChi (Click to copy)
InChI=1S/C20H21ClO6/c1-6-9(2)12-7-13(22)10(3)18(24)19(12)27-15-8-14(23)17(21)11(4)16(15)20(25)26-5/h6-8,22-24H,1-5H3/b9-6+
SMILES (Click to copy)
C1(C)=C(Cl)C(O)=CC(OC2=C(/C(/C)=C/C)C=C(O)C(C)=C2O)=C1C(OC)=O

Other Databases

PubChem CID
139590215

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 2
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 354.87
Topological Polar Surface Area 96.22
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 5.08
Molar Refractivity 103.10

Admin

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