Identification

PhytoHub ID
PHUB000224
Name
Formononetin
Synonyms
  • 4'-Methyldaidzein
  • 7-Hydroxy-4'-methoxyisoflavone
  • Biochanin B
  • Neochanin
  • Pratol
CAS Number
Not Available
Average Mass
268.268
Monoisotopic Mass
268.073558866
Chemical Formula
C16H12O4
IUPAC Name
formononetin
InChI Key
HKQYGTCOTHHOMP-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
SMILES
COC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O
Structure

Calculated Properties

Solubility (ALOGPS)
4.02e-02 g/l
LogS (ALOGPS)
-3.82
LogP (ALOGPS)
3.56
Hydrogen Acceptors
4
Hydrogen Donors
1
Rotatable Bond Count
2
Polar Surface Area
55.760000000000005
Refractivity
74.1843
Polarizability
27.857366992942122
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-4.71378120136908
pKa (strongest acidic)
6.478252867302431
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Taxonomy

Family
Polyphenols
Class
Flavonoids
Sub-class
Isoflavones

Spectra

Record IDSourceDescriptionView
BML00163MassBankLC-ESI-QTOF Spectrum - 10 ev, unspecifiedView Spectra
BML00177MassBankLC-ESI-QTOF Spectrum - 20 ev, unspecifiedView Spectra
BML00204MassBankLC-ESI-QTOF Spectrum - 10 ev, unspecifiedView Spectra
BML00217MassBankLC-ESI-QTOF Spectrum - 20 ev, unspecifiedView Spectra
BML00230MassBankLC-ESI-QTOF Spectrum - 40 ev, unspecifiedView Spectra
BML81255MassBankLC-ESI-QTOF Spectrum - -, unspecifiedView Spectra
BML81256MassBankLC-ESI-QTOF Spectrum - -, unspecifiedView Spectra
PB000902MassBankLC-ESI-QTOF Spectrum - 15 eV, unspecifiedView Spectra
PR100312MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100744MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PS068001ReSpectN/A Spectrum - 10, [M+H]+View Spectra
PS068002ReSpectN/A Spectrum - 20, [M+H]+View Spectra
PS068003ReSpectN/A Spectrum - 30, [M+H]+View Spectra
PS068004ReSpectN/A Spectrum - 40, [M+H]+View Spectra
PS068007ReSpectN/A Spectrum - 10, [M-H]-View Spectra
PS068008ReSpectN/A Spectrum - 20, [M-H]-View Spectra
PS068009ReSpectN/A Spectrum - 30, [M-H]-View Spectra
PS068010ReSpectN/A Spectrum - 40, [M-H]-View Spectra

Food Sources

No food source information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Formononetin Formononetin 7-O-glucuronidehumanurineC23H24O10460.136946973 Publications
Formononetin Formononetin sulfatehumanurine Publications
Formononetin DihydroformononetinhumanurineC16H14O4270.089208936 Publications
Formononetin CalycosinhumanurineC16H12O5284.068473494 Publications
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