Showing entry for Daidzein 7-O-sulfate
Identification
- PhytoHub ID
- PHUB001355
- Name
- Daidzein 7-O-sulfate
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 334.3
- Monoisotopic Mass
- 334.014723836
- Chemical Formula
- C15H10O7S
- IUPAC Name
- [3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxidanesulfonic acid
- InChI Key
- AUXMRGLXSPIQNV-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C15H10O7S/c16-10-3-1-9(2-4-10)13-8-21-14-7-11(22-23(18,19)20)5-6-12(14)15(13)17/h1-8,16H,(H,18,19,20)
- SMILES
OC1=CC=C(C=C1)C1=COC2=C(C=CC(OS(O)(=O)=O)=C2)C1=O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 1.69e-01 g/l
- LogS (ALOGPS)
- -3.30
- LogP (ALOGPS)
- 0.65
- Hydrogen Acceptors
- 6
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 3
- Polar Surface Area
- 110.13
- Refractivity
- 79.69379999999998
- Polarizability
- 31.172465659559283
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -5.339974332588979
- pKa (strongest acidic)
- -2.513448588084233
External Links
- PubChem
- 12114465
- Chemistry Dashboard
- DTXSID10477805
Precursor Taxonomy
Precursor | Family | Class | Sub-class | |
---|---|---|---|---|
Daidzein | Polyphenols | Flavonoids | Isoflavones | Show Precursor |
Spectra
No spectra information available
Metabolism
Precursor | Metabolite | Species | Biofluids | Formula | Monoisotopic mass | |||
---|---|---|---|---|---|---|---|---|
Daidzein | Daidzein 7-O-sulfate | human | plasma, urine | C15H10O7S | 334.014723836 | Publications |