Biochanin A-7-O-glucuronide
Showing entry for Biochanin A-7-O-glucuronide
Identification
- PhytoHub ID
- PHUB001359
- Name
- Biochanin A-7-O-glucuronide
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 460.391
- Monoisotopic Mass
- 460.100561464
- Chemical Formula
- C22H20O11
- IUPAC Name
- (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxane-2-carboxylic acid
- InChI Key
- KXYGEGYBMOCKNJ-SXFAUFNYSA-N
- InChI Identifier
InChI=1S/C22H20O11/c1-30-10-4-2-9(3-5-10)12-8-31-14-7-11(6-13(23)15(14)16(12)24)32-22-19(27)17(25)18(26)20(33-22)21(28)29/h2-8,17-20,22-23,25-27H,1H3,(H,28,29)/t17-,18-,19+,20-,22+/m0/s1
- SMILES
COC1=CC=C(C=C1)C1=COC2=C(C(O)=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=C2)C1=O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 9.21e-01 g/l
- LogS (ALOGPS)
- -2.70
- LogP (ALOGPS)
- 1.11
- Hydrogen Acceptors
- 11
- Hydrogen Donors
- 5
- Rotatable Bond Count
- 5
- Polar Surface Area
- 172.21
- Refractivity
- 108.17699999999998
- Polarizability
- 44.23931375080324
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.6868267780685606
- pKa (strongest acidic)
- 2.7386132527602247
External Links
No external links
Precursor Taxonomy
| Precursor | Family | Class | Sub-class | |
|---|---|---|---|---|
| Biochanin A | Polyphenols | Flavonoids | Isoflavones | Show Precursor |
Spectra
No spectra information available
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-7-O-glucuronide