Structure Database (LMSD)

Common Name
Abruquinone C
Systematic Name
6-Hydroxy-7,8,3',4'-tetramethoxyisoflavanquinone
Synonyms
LM ID
LMPK12080056
Formula
C19H20O8
Exact Mass
Calculate m/z
376.11582
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)
JUJPNIDLVJQYEY-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C19H20O8/c1-23-16-13(21)7-11(14(22)18(16)25-3)10-5-9-6-12(20)17(24-2)19(26-4)15(9)27-8-10/h6-7,10,20H,5,8H2,1-4H3
SMILES (Click to copy)
C1(OC)C(O)=CC2CC(C3=CC(=O)C(OC)=C(OC)C3=O)COC=2C=1OC

Other Databases

CHEBI ID
169313
METABOLOMICS ID
FLICQUNS0007
PubChem CID
44257520

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 3
Aromatic Rings 1
Rotatable Bonds 5
Van der Waals Molecular Volume 341.12
Topological Polar Surface Area 102.59
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 8
logP 1.83
Molar Refractivity 93.53

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Updated at
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