Structure Database (LMSD)

Common Name
2'-Methoxybiochanin A
Systematic Name
5,7-Dihydroxy-2',4'-dimethoxyisoflavone
Synonyms
LM ID
LMPK12050329
Formula
C17H14O6
Exact Mass
Calculate m/z
314.07904
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
PBUHDEMRGWYORH-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H14O6/c1-21-10-3-4-11(14(7-10)22-2)12-8-23-15-6-9(18)5-13(19)16(15)17(12)20/h3-8,18-19H,1-2H3
SMILES (Click to copy)
C1(O)=CC2OC=C(C3C=CC(OC)=CC=3OC)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FLIAALNS0004
PubChem CID
44257324

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 3
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 264.50
Topological Polar Surface Area 89.13
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 3.79
Molar Refractivity 84.46

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Updated at
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