Structure Database (LMSD)

Common Name
8-O-methyl averufin
Systematic Name
Synonyms
LM ID
LMPK13040034
Formula
C21H18O7
Exact Mass
Calculate m/z
382.105255
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)
QZGXXZPRJHSVTD-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H18O7/c1-21-5-3-4-12(27-21)17-14(28-21)8-11-16(20(17)25)19(24)15-10(18(11)23)6-9(22)7-13(15)26-2/h6-8,12,22,25H,3-5H2,1-2H3
SMILES (Click to copy)
C12C=C3C(C4CCCC(C)(O3)O4)=C(O)C=1C(=O)C1=C(C=C(O)C=C1OC)C2=O

Other Databases

PubChem CID
85109402

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 5
Aromatic Rings 2
Rotatable Bonds 1
Van der Waals Molecular Volume 328.67
Topological Polar Surface Area 106.43
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 3.52
Molar Refractivity 96.85

Admin

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