Structure Database (LMSD)

Common Name
Abruquinone B
Systematic Name
6,7,8,3',4'-Pentamethoxyisoflavanquinone
Synonyms
LM ID
LMPK12080057
Formula
C20H22O8
Exact Mass
Calculate m/z
390.13147
Status
Curated
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)
TZOHVRDKXUMVIU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H22O8/c1-23-14-7-10-6-11(9-28-16(10)20(27-5)18(14)25-3)12-8-13(21)17(24-2)19(26-4)15(12)22/h7-8,11H,6,9H2,1-5H3
SMILES (Click to copy)
C1(OC)C(OC)=CC2CC(C3=CC(=O)C(OC)=C(OC)C3=O)COC=2C=1OC

Other Databases

CHEBI ID
181021
METABOLOMICS ID
FLICQUNS0008
PubChem CID
44257521

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 3
Aromatic Rings 1
Rotatable Bonds 6
Van der Waals Molecular Volume 358.42
Topological Polar Surface Area 91.59
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 8
logP 2.13
Molar Refractivity 98.42

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Updated at
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