Daidzein 4'-O-sulfate
Showing entry for Daidzein 4'-O-sulfate
Identification
- PhytoHub ID
- PHUB002132
- Name
- Daidzein 4'-O-sulfate
- Systematic Name
- [4-(7-hydroxy-4-oxochromen-3-yl)phenyl] hydrogen sulfate
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 334.3
- Monoisotopic Mass
- 334.014723836
- Chemical Formula
- C15H10O7S
- IUPAC Name
- [4-(7-hydroxy-4-oxo-4H-chromen-3-yl)phenyl]oxidanesulfonic acid
- InChI Key
- CQRHJEVIKOKQMO-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C15H10O7S/c16-10-3-6-12-14(7-10)21-8-13(15(12)17)9-1-4-11(5-2-9)22-23(18,19)20/h1-8,16H,(H,18,19,20)
- SMILES
OC1=CC2=C(C=C1)C(=O)C(=CO2)C1=CC=C(OS(O)(=O)=O)C=C1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 1.87e-01 g/l
- LogS (ALOGPS)
- -3.25
- LogP (ALOGPS)
- 0.63
- Hydrogen Acceptors
- 6
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 3
- Polar Surface Area
- 110.13
- Refractivity
- 79.6938
- Polarizability
- 31.100485993208025
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -5.336944574786274
- pKa (strongest acidic)
- -2.4228834960275414
- 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 | |
---|---|---|---|---|
Daidzein | 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, energy0 | Positive | 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 | Positive | 10V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 20V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 40V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 10V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 20V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | 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 | |
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 |
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
Food Phytochemical | Food Source | Food Source Group | |||
---|---|---|---|---|---|
Daidzein | Red clover | Pulses and beans | Publications | Show | |
Daidzein | Soy bean | Soy and soy products | Show | ||
Daidzein | Soy milk | Soy and soy products | 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 | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Daidzein | Daidzein 4'-O-sulfate | human | plasma, urine | host metabolism | 3h-5h | 20-50 nmol/L | Not Available | C15H10O7S | 334.014723836 | Publications |
Inter-Individual Variations in Metabolism
Food Phytochemical | Metabolite | Effect | Value |
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