Structure Database (LMSD)

Common Name
Bryaquinone
Systematic Name
Synonyms
LM ID
LMPK12070143
Formula
C17H12O7
Exact Mass
Calculate m/z
328.058305
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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/

String Representations

InChiKey (Click to copy)
GRCODZNXJRUTGU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H12O7/c1-21-10-4-3-7-15-8(6-23-16(7)14(10)20)12-11(22-2)5-9(18)13(19)17(12)24-15/h3-5,20H,6H2,1-2H3
SMILES (Click to copy)
C1(OC)C=CC2C3OC4C(=O)C(=O)C=C(OC)C=4C=3COC=2C=1O

Other Databases

METABOLOMICS ID
FLIDQUNS0002
PubChem CID
44257496

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 4
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 271.83
Topological Polar Surface Area 97.27
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP 2.31
Molar Refractivity 81.02

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Updated at
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