Structure Database (LMSD)

Common Name
Methylaverantin
Systematic Name
1,3,6,8-tetrahydroxy-2-[(1S)-1-methoxyhexyl]-9,10-anthracenedione
Synonyms
LM ID
LMPK13040036
Status
Active
Exact Mass
Calculate m/z
386.136555
Formula
C21H22O7
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
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Main

Classification

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

String Representations

InChiKey (Click to copy)
RNOYIZPXILLZCR-HNNXBMFYSA-N
InChi (Click to copy)
InChI=1S/C21H22O7/c1-3-4-5-6-15(28-2)18-14(24)9-12-17(21(18)27)20(26)16-11(19(12)25)7-10(22)8-13(16)23/h7-9,15,22-24,27H,3-6H2,1-2H3/t15-/m0/s1
SMILES (Click to copy)
C12C=C(C([C@@H](OC)CCCCC)=C(O)C=1C(=O)C1=C(C=C(O)C=C1O)C2=O)O

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

Other Databases

PubChem CID
70684687

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 3
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 353.39
Topological Polar Surface Area 124.29
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 3.55
Molar Refractivity 100.30

Admin

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