Structure Database (LMSD)

Common Name
Averufin
Systematic Name
2-Methyl-7,9,11-trihydroxy-3,4,5,6-tetrahydro-2,6-epoxy-2H-anthra(2,3-b)oxocin-8,13-dione
Synonyms
LM ID
LMPK13040033
Formula
C20H16O7
Exact Mass
Calculate m/z
368.089605
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Aromatic polyketides [PK13]
Anthracenes and phenanthrenes [PK1304]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Aspergillus sp. (#5065)
Eurotiomycetes (#147545)
The antifungal metabolites obtained from the rhizospheric Aspergillus sp. YIM PH30001 against pathogenic fungi of Panax notoginseng.,
Nat Prod Res, 2014
Pubmed ID: 25022791

String Representations

InChiKey (Click to copy)
RYFFZJHGQCKWMV-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H16O7/c1-20-4-2-3-12(26-20)16-13(27-20)7-10-15(19(16)25)18(24)14-9(17(10)23)5-8(21)6-11(14)22/h5-7,12,21-22,25H,2-4H2,1H3
SMILES (Click to copy)
C12C=C3C(C4CCCC(C)(O3)O4)=C(O)C=1C(=O)C1=C(C=C(O)C=C1O)C2=O

Other Databases

PubChem CID
131171

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 5
Aromatic Rings 2
Rotatable Bonds 0
Van der Waals Molecular Volume 311.37
Topological Polar Surface Area 117.43
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 3.22
Molar Refractivity 91.97

Admin

Created at
6th May 2021
Updated at
6th May 2021