Genistein 7-O-glucuronide
Showing entry for Genistein 7-O-glucuronide
Identification
- PhytoHub ID
- PHUB001367
- Name
- Genistein 7-O-glucuronide
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 446.361
- Monoisotopic Mass
- 446.084911418
- Chemical Formula
- C21H18O11
- IUPAC Name
- (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}oxane-2-carboxylic acid
- InChI Key
- JIVINIISUDEORF-ZFORQUDYSA-N
- InChI Identifier
InChI=1S/C21H18O11/c22-9-3-1-8(2-4-9)11-7-30-13-6-10(5-12(23)14(13)15(11)24)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1
- SMILES
O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(C(O)=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)O[C@@H]([C@H]1O)C(O)=O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 1.34e+00 g/l
- LogS (ALOGPS)
- -2.52
- LogP (ALOGPS)
- 1.02
- Hydrogen Acceptors
- 11
- Hydrogen Donors
- 6
- Rotatable Bond Count
- 4
- Polar Surface Area
- 183.21
- Refractivity
- 103.69469999999997
- Polarizability
- 42.12218473181514
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.6868267780685606
- pKa (strongest acidic)
- 2.7386249770593154
External Links
- PubChem
- 15940724
- Chemistry Dashboard
- DTXSID60579964
- Phenol-Explorer
- 874
- FooDB (Compounds)
- FDB029906
Precursor Taxonomy
| Precursor | Family | Class | Sub-class | |
|---|---|---|---|---|
| Genistein | 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 | |||
|---|---|---|---|---|---|---|---|---|
| Genistein | Genistein 7-O-glucuronide | human | urine | C21H18O11 | 446.084911418 | Publications |
Genistein 7-O-glucuronide