Genistein-4',7-disulfate
Showing entry for Genistein-4',7-disulfate
Identification
- PhytoHub ID
- PHUB002601
- Name
- Genistein-4',7-disulfate
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 430.35
- Monoisotopic Mass
- 429.96645349
- Chemical Formula
- C15H10O11S2
- IUPAC Name
- {5-hydroxy-4-oxo-3-[4-(sulfooxy)phenyl]-4H-chromen-7-yl}oxidanesulfonic acid
- InChI Key
- OIWNCXQGSYSVIR-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C15H10O11S2/c16-12-5-10(26-28(21,22)23)6-13-14(12)15(17)11(7-24-13)8-1-3-9(4-2-8)25-27(18,19)20/h1-7,16H,(H,18,19,20)(H,21,22,23)
- SMILES
OC1=CC(OS(O)(=O)=O)=CC2=C1C(=O)C(=CO2)C1=CC=C(OS(O)(=O)=O)C=C1
- Structure
Structure for Genistein-4',7-disulfate
Calculated Properties
- Solubility (ALOGPS)
- 9.18e-02 g/l
- LogS (ALOGPS)
- -3.67
- LogP (ALOGPS)
- -0.70
- Hydrogen Acceptors
- 9
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 5
- Polar Surface Area
- 173.73
- Refractivity
- 91.66649999999996
- Polarizability
- 37.99161009326065
- Formal Charge
- 0
- Physiological Charge
- -3
- pKa (strongest basic)
- -5.35071105221511
- pKa (strongest acidic)
- -2.885922275391735
- Number of Rings
- 3
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Metabolite
- Family
- (Poly)phenol metabolites
- Class
- Flavonoid metabolites
- Sub-class
- Isoflavones (parent, host and microbial metabolites)
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Genistein | Polyphenols | Flavonoids | Isoflavones | Show Food Phytochemical |
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
| Food Phytochemical | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| Genistein | Chickpea | Pulses and beans | Show | ||
| Genistein | Red clover | Pulses and beans | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Genistein | Genistein-4',7-disulfate | human | plasma | host metabolism | Not Available | Not Available | Not Available | C15H10O11S2 | 429.96645349 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|