LIPID MAPS

Structure Database (LMSD)

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Common Name

Methylaverantin

Systematic Name

1,3,6,8-tetrahydroxy-2-[(1S)-1-methoxyhexyl]-9,10-anthracenedione

Synonyms

LM ID

LMPK13040036

Formula

C₂₁H₂₂O₇

Exact Mass

Calculate m/z

386.136555

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

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)

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

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