Structure Database (LMSD)

Common Name
4-Deoxybryaquinone
Systematic Name
4-Deoxy-3,7-dimethoxy-6H-benzofuro[3,2-c][1]benzopyran-9,10-dione
Synonyms
LM ID
LMPK12070142
Formula
C17H12O6
Exact Mass
Calculate m/z
312.06339
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Pterocarpans [PK1207]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/
Brya ebenus (#77267)
Magnoliopsida (#3398)
Naturally occurring quinones. Part XXV. Pterocarpenequinones (6H-benzofuro[3,2-c][1]benzopyranquinones) from Brya ebenus,
J Chem Soc, Perkin Trans 1, 1975

String Representations

InChiKey (Click to copy)
BHZXRJHCYGESDJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H12O6/c1-20-8-3-4-9-12(5-8)22-7-10-14-13(21-2)6-11(18)15(19)17(14)23-16(9)10/h3-6H,7H2,1-2H3
SMILES (Click to copy)
C1(OC)C=CC2C3OC4C(=O)C(=O)C=C(OC)C=4C=3COC=2C=1

Other Databases

METABOLOMICS ID
FLIDQUNS0001
PubChem CID
44257495

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 4
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 263.04
Topological Polar Surface Area 77.04
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 2.60
Molar Refractivity 79.35

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Created at
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Updated at
2nd Feb 2026