Structure Database (LMSD)

Common Name
Alfalone
Systematic Name
6-Hydroxy-7,4'-dimethoxyisoflavone
Synonyms
LM ID
LMPK12050105
Formula
C17H14O5
Exact Mass
Calculate m/z
298.084125
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)
CQULNEWSZBPFNL-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)13-9-22-15-8-16(21-2)14(18)7-12(15)17(13)19/h3-9,18H,1-2H3
SMILES (Click to copy)
C1(OC)C(O)=CC2C(=O)C(C3=CC=C(OC)C=C3)=COC=2C=1

Other Databases

HMDB ID
HMDB0038811
CHEBI ID
174838
METABOLOMICS ID
FLIA2ANS0006
PubChem CID
12132870

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 3
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 255.71
Topological Polar Surface Area 68.90
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 4.08
Molar Refractivity 82.80

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Updated at
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