Structure Database (LMSD)

Common Name
Abruquinone A
Systematic Name
6,7,3',4'-Tetramethoxy-2',5'-isoflavanquinone
Synonyms
LM ID
LMPK12080055
Formula
C19H20O7
Exact Mass
Calculate m/z
360.120905
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavans [PK1208]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
ILLAZKQERSVUDX-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C19H20O7/c1-22-15-6-10-5-11(9-26-14(10)8-16(15)23-2)12-7-13(20)18(24-3)19(25-4)17(12)21/h6-8,11H,5,9H2,1-4H3
SMILES (Click to copy)
C1(OC)C(OC)=CC2CC(C3=CC(=O)C(OC)=C(OC)C3=O)COC=2C=1

Other Databases

METABOLOMICS ID
FLICQUNS0006
PubChem CID
9975772

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 3
Aromatic Rings 1
Rotatable Bonds 5
Van der Waals Molecular Volume 332.33
Topological Polar Surface Area 82.36
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 7
logP 2.12
Molar Refractivity 91.87

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Updated at
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