Structure Database (LMSD)

Common Name
Isosativanone
Systematic Name
2'-Hydroxy-7,4'-dimethoxyisoflavanone
Synonyms
LM ID
LMPK12050465
Formula
C17H16O5
Exact Mass
Calculate m/z
300.099775
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavonoids [PK1205]

String Representations

InChiKey (Click to copy)
DGASCIUHCLOTGU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H16O5/c1-20-10-3-5-12(15(18)7-10)14-9-22-16-8-11(21-2)4-6-13(16)17(14)19/h3-8,14,18H,9H2,1-2H3
SMILES (Click to copy)
C1(OC)=CC2OCC(C3=CC=C(OC)C=C3O)C(=O)C=2C=C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

METABOLOMICS ID
FLIB1LNS0006
PubChem CID
158258

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 3
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 269.25
Topological Polar Surface Area 67.06
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 3.05
Molar Refractivity 80.71

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Updated at
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