Structure Database (LMSD)

Common Name
2'-Hydroxy-5'-methoxybiochanin A
Systematic Name
5,7,2'-Trihydroxy-4',5'-dimethoxyisoflavone
Synonyms
LM ID
LMPK12050334
Formula
C17H14O7
Exact Mass
Calculate m/z
330.073955
Status
Active
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)
XTQFIPOLABHASM-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H14O7/c1-22-13-5-9(11(19)6-14(13)23-2)10-7-24-15-4-8(18)3-12(20)16(15)17(10)21/h3-7,18-20H,1-2H3
SMILES (Click to copy)
C1(O)C=C(O)C2C(=O)C(C3=C(O)C=C(OC)C(OC)=C3)=COC=2C=1

Other Databases

METABOLOMICS ID
FLIAALNS0009
PubChem CID
5492434

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 3
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 273.29
Topological Polar Surface Area 109.36
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 3.49
Molar Refractivity 86.13

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Updated at
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