Structure Database (LMSD)

HO O OH O O
Common Name
Biochanin A
Systematic Name
5,7-Dihydroxy-4'-methoxyisoflavone
Synonyms
  • Pratensol
LM ID
LMPK12050229
Formula
C16H12O5
Exact Mass
Calculate m/z
284.068475
Status
Active
Show lipids differing only in stereochemistry/bond geometry
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Main

Classification

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

String Representations

InChiKey (Click to copy)
WUADCCWRTIWANL-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
SMILES (Click to copy)
C1(O)=CC2OC=C(C3C=CC(OC)=CC=3)C(=O)C=2C(O)=C1

References

Taxonomy Information

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

Other Databases

Wikipedia
Biochanin_A
KEGG ID
C00814
HMDB ID
HMDB0002338
CHEBI ID
17574
METABOLOMICS ID
FLIAABNS0001
PubChem CID
5280373
Cayman ID
16476
PDB ID
QSO
GuidePharm ID
2829

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 3
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 238.41
Topological Polar Surface Area 79.90
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 3.78
Molar Refractivity 77.91

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Updated at
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