precursor
Showing entry for Biochanin A
Identification
- PhytoHub ID
- PHUB000220
- Name
- Biochanin A
- Synonyms
- 4'-Methylgenistein
- 5,7-Dihydroxy-4'-methoxyisoflavone
- Pratensol
- CAS Number
- Not Available
- Average Mass
- 284.267
- Monoisotopic Mass
- 284.068473486
- Chemical Formula
- C16H12O5
- IUPAC Name
- biochanin
- InChI Key
- WUADCCWRTIWANL-UHFFFAOYSA-N
- InChI Identifier
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
COC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 5.83e-02 g/l
- LogS (ALOGPS)
- -3.69
- LogP (ALOGPS)
- 3.44
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 2
- Polar Surface Area
- 75.99
- Refractivity
- 76.1652
- Polarizability
- 28.681815372351288
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -4.716057035165476
- pKa (strongest acidic)
- 6.5479486099736
External Links
- ChEBI
- 17574
- PubChem
- 5280373
- Chemistry Dashboard
- DTXSID1022394
- KNApSAcK
- C00002510
- MetaboLights
- MTBLC17574
- Phenol-Explorer
- 397
- Exposome Explorer
- 37
Taxonomy
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Isoflavones
Spectra
Record ID | Source | Description | View |
---|---|---|---|
BML00747 | MassBank | LC-ESI-QTOF Spectrum - 10 ev, unspecified | View Spectra |
BML00754 | MassBank | LC-ESI-QTOF Spectrum - 20 ev, unspecified | View Spectra |
BML00761 | MassBank | LC-ESI-QTOF Spectrum - 40 ev, unspecified | View Spectra |
BML00767 | MassBank | LC-ESI-QTOF Spectrum - 10 ev, unspecified | View Spectra |
BML00772 | MassBank | LC-ESI-QTOF Spectrum - 20 ev, unspecified | View Spectra |
BML00777 | MassBank | LC-ESI-QTOF Spectrum - 40 ev, unspecified | View Spectra |
BML80820 | MassBank | LC-ESI-QTOF Spectrum - -, unspecified | View Spectra |
BML80821 | MassBank | LC-ESI-QTOF Spectrum - -, unspecified | View Spectra |
CE000046 | MassBank | LC-ESI-ITFT Spectrum - 35eV, unspecified | View Spectra |
CE000047 | MassBank | LC-ESI-ITFT Spectrum - 45eV, unspecified | View Spectra |
CE000048 | MassBank | LC-ESI-ITFT Spectrum - 55eV, unspecified | View Spectra |
CE000049 | MassBank | LC-ESI-ITFT Spectrum - 70eV, unspecified | View Spectra |
CE000050 | MassBank | LC-ESI-ITFT Spectrum - -, unspecified | View Spectra |
PB000241 | MassBank | LC-ESI-QTOF Spectrum - 15 eV, unspecified | View Spectra |
PB000261 | MassBank | LC-ESI-QTOF Spectrum - 25 eV, unspecified | View Spectra |
PB000262 | MassBank | LC-ESI-QTOF Spectrum - 40 eV, unspecified | View Spectra |
PB000263 | MassBank | LC-ESI-QTOF Spectrum - 55 eV, unspecified | View Spectra |
PB005707 | MassBank | LC-ESI-QTOF Spectrum - 10 eV, unspecified | View Spectra |
PB005708 | MassBank | LC-ESI-QTOF Spectrum - 15 eV, unspecified | View Spectra |
PB005709 | MassBank | LC-ESI-QTOF Spectrum - 20 eV, unspecified | View Spectra |
PB005710 | MassBank | LC-ESI-QTOF Spectrum - 25 eV, unspecified | View Spectra |
PB005711 | MassBank | LC-ESI-QTOF Spectrum - 30 eV, unspecified | View Spectra |
Food Sources
No food source information available
Metabolism
Precursor | Metabolite | Species | Biofluids | Formula | Monoisotopic mass | |||
---|---|---|---|---|---|---|---|---|
Biochanin A | Biochanin A-7-O-glucuronide | human | Not Available | C22H20O11 | 460.100561464 | |||
Biochanin A | Biochanin A sulfate | human | urine | Publications | ||||
Biochanin A | 2,3-Dihydrobiochanin A | human | urine | C16H14O5 | 286.084123558 | Publications |