Formononetin 7-O-sulfate
Showing entry for Formononetin 7-O-sulfate
Identification
- PhytoHub ID
- PHUB001363
- Name
- Formononetin 7-O-sulfate
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 348.33
- Monoisotopic Mass
- 348.0303739
- Chemical Formula
- C16H12O7S
- IUPAC Name
- [3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxidanesulfonic acid
- InChI Key
- DSZBEWXQBVATQX-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C16H12O7S/c1-21-11-4-2-10(3-5-11)14-9-22-15-8-12(23-24(18,19)20)6-7-13(15)16(14)17/h2-9H,1H3,(H,18,19,20)
- SMILES
COC1=CC=C(C=C1)C1=COC2=C(C=CC(OS(O)(=O)=O)=C2)C1=O
- Structure
Structure for Formononetin 7-O-sulfate
Calculated Properties
- Solubility (ALOGPS)
- Not Available
- LogS (ALOGPS)
- Not Available
- LogP (ALOGPS)
- Not Available
- Hydrogen Acceptors
- 6
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 4
- Polar Surface Area
- 99.13000000000001
- Refractivity
- 84.1761
- Polarizability
- 33.57804949970931
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -4.717039742019607
- pKa (strongest acidic)
- -2.512533556261677
- 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 | |
|---|---|---|---|---|
| Formononetin | 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 | |||
|---|---|---|---|---|---|
| Formononetin | Chickpea | Pulses and beans | Show | ||
| Formononetin | 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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Formononetin | Formononetin 7-O-sulfate | human | urine | host metabolism | Not Available | Not Available | Not Available | C16H12O7S | 348.0303739 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|