Genistein 4'-O-sulfate
Showing entry for Genistein 4'-O-sulfate
Identification
- PhytoHub ID
- PHUB002129
- Name
- Genistein 4'-O-sulfate
- Systematic Name
- [4-(5,7-dihydroxy-4-oxochromen-3-yl)phenyl] hydrogen sulfate
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 350.3
- Monoisotopic Mass
- 350.009638456
- Chemical Formula
- C15H10O8S
- IUPAC Name
- [4-(5,7-dihydroxy-4-oxo-4H-chromen-3-yl)phenyl]oxidanesulfonic acid
- InChI Key
- KIWWRRLFZKBEAL-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C15H10O8S/c16-9-5-12(17)14-13(6-9)22-7-11(15(14)18)8-1-3-10(4-2-8)23-24(19,20)21/h1-7,16-17H,(H,19,20,21)
- SMILES
OC1=CC(O)=C2C(=O)C(=COC2=C1)C1=CC=C(OS(O)(=O)=O)C=C1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 2.37e-01 g/l
- LogS (ALOGPS)
- -3.17
- LogP (ALOGPS)
- 0.79
- Hydrogen Acceptors
- 7
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 3
- Polar Surface Area
- 130.35999999999999
- Refractivity
- 81.67469999999999
- Polarizability
- 31.922875445946957
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -5.346569681969931
- pKa (strongest acidic)
- -2.495074982679752
- 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 | |
---|---|---|---|---|
Genistin | Polyphenols | Flavonoids | Isoflavones | Show Food Phytochemical |
Genistein | Polyphenols | Flavonoids | Isoflavones | Show Food Phytochemical |
Spectra from Phytohub
Spectrum Type | Instrument Type | Technology | Ion Mode | Collision Energy | View | |
---|---|---|---|---|---|---|
Predicted GC-MS | GC-MS | Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(C3=CC=C(OS(=O)(=O)O)C=C3)=COC2=C1) | Positive | Not Available | View Spectrum | |
Predicted GC-MS | GC-MS | Predicted by CFMID-EI, energy0 | Positive | Not Available | View Spectrum | |
Predicted GC-MS | GC-MS | Predicted by CFMID-EI, energy0 | Ei | Not Available | View Spectrum | |
Predicted GC-MS | GC-MS | Predicted by CFMID-EI, energy0 | Ei | Not Available | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 2.0 (Dockerfile v0.0.0). | Positive | 10V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 2.0 (Dockerfile v0.0.0). | Positive | 20V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 2.0 (Dockerfile v0.0.0). | Positive | 40V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 2.0 (Dockerfile v0.0.0). | Negative | 10V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 2.0 (Dockerfile v0.0.0). | Negative | 20V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 2.0 (Dockerfile v0.0.0). | Negative | 40V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Negative | 10V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Negative | 20V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Negative | 40V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Positive | 10V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Positive | 20V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Positive | 40V | View Spectrum |
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 | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Genistin | Genistein 4'-O-sulfate | human | plasma | host metabolism | Not Available | Not Available | Not Available | C15H10O8S | 350.009638456 | Publications | |||
Genistein | Genistein 4'-O-sulfate | human | plasma | host metabolism | 3h-5h | <20 nmol/L | Not Available | C15H10O8S | 350.009638456 | Publications |
Inter-Individual Variations in Metabolism
Food Phytochemical | Metabolite | Effect | Value |
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