Structure Database (LMSD)

Common Name
Claussequinone
Systematic Name
7-Hydroxy-4'-methoxyisoflavanquinone
Synonyms
LM ID
LMPK12080051
Formula
C16H14O5
Exact Mass
Calculate m/z
286.084125
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

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)
PDAKXMIQFUHWQC-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H14O5/c1-20-16-7-13(18)12(6-14(16)19)10-4-9-2-3-11(17)5-15(9)21-8-10/h2-3,5-7,10,17H,4,8H2,1H3
SMILES (Click to copy)
C1(O)C=CC2CC(C3=CC(=O)C(OC)=CC3=O)COC=2C=1

Other Databases

CHEBI ID
177044
METABOLOMICS ID
FLICQUNS0002
PubChem CID
100072

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 3
Aromatic Rings 1
Rotatable Bonds 2
Van der Waals Molecular Volume 262.85
Topological Polar Surface Area 74.90
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 1.84
Molar Refractivity 74.47

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Updated at
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