Daidzein-7-glucuronide-4'-sulfate
precursor
Showing entry for Daidzein-7-glucuronide-4'-sulfate
Identification
- PhytoHub ID
- PHUB002131
- Name
- Daidzein-7-glucuronide-4'-sulfate
- Systematic Name
- (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-oxo-3-(4-sulfooxyphenyl)chromen-7-yl]oxyoxane-2-carboxylic acid
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 510.42
- Monoisotopic Mass
- 510.046811814
- Chemical Formula
- C21H18O13S
- IUPAC Name
- (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({4-oxo-3-[4-(sulfooxy)phenyl]-4H-chromen-7-yl}oxy)oxane-2-carboxylic acid
- InChI Key
- GFHHFNZYJNKWPT-ZFORQUDYSA-N
- InChI Identifier
InChI=1S/C21H18O13S/c22-15-12-6-5-11(32-21-18(25)16(23)17(24)19(33-21)20(26)27)7-14(12)31-8-13(15)9-1-3-10(4-2-9)34-35(28,29)30/h1-8,16-19,21,23-25H,(H,26,27)(H,28,29,30)/t16-,17-,18+,19-,21+/m0/s1
- SMILES
[H][C@@]1(OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(OS(O)(=O)=O)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 2.65e+00 g/l
- LogS (ALOGPS)
- -2.29
- LogP (ALOGPS)
- 0.63
- Hydrogen Acceptors
- 12
- Hydrogen Donors
- 5
- Rotatable Bond Count
- 6
- Polar Surface Area
- 206.34999999999997
- Refractivity
- 111.70560000000002
- Polarizability
- 46.85955319133448
- Formal Charge
- Not Available
- Physiological Charge
- Not Available
- pKa (strongest basic)
- -3.686826769727992
- pKa (strongest acidic)
- -2.424108729952533
- Number of Rings
- Not Available
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- FooDB (Compounds)
- FDB093686
Taxonomy as Food Phytochemical
- Family
- (Poly)phenol metabolites
- Class
- Flavonoid metabolites
- Sub-class
- Isoflavones (parent, host and microbial metabolites)
Taxonomy as Metabolite
- Metabolite Family
- (Poly)phenol metabolites
- Metabolite Class
- Flavonoid metabolites
- Metabolite 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 Online Resources
No spectra information available
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-7-glucuronide-4'-sulfate | human | plasma, urine | host metabolism | 5h-8h | 200-500 nmol/L | Not Available | C21H18O13S | 510.046811814 | Publications |
Inter-Individual Variations in Metabolism
Food Phytochemical | Metabolite | Effect | Value |
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