Showing entry for trans-resveratrol-4'-O-β-sulfate
Identification
- PhytoHub ID
- PHUB001544
- Name
- trans-resveratrol-4'-O-β-sulfate
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 308.306
- Monoisotopic Mass
- 308.035458806
- Chemical Formula
- C14H12O6S
- IUPAC Name
- {4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl}oxidanesulfonic acid
- InChI Key
- KOTTWDFKZULRPN-OWOJBTEDSA-N
- InChI Identifier
InChI=1S/C14H12O6S/c15-12-7-11(8-13(16)9-12)2-1-10-3-5-14(6-4-10)20-21(17,18)19/h1-9,15-16H,(H,17,18,19)/b2-1+
- SMILES
OC1=CC(\C=C\C2=CC=C(OS(O)(=O)=O)C=C2)=CC(O)=C1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 1.34e-01 g/l
- LogS (ALOGPS)
- -3.36
- LogP (ALOGPS)
- 0.65
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 4
- Polar Surface Area
- 104.05999999999999
- Refractivity
- 77.4473
- Polarizability
- 30.01034429070457
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -5.678025730951874
- pKa (strongest acidic)
- -2.1090043031469756
External Links
No external links
Precursor Taxonomy
Precursor | Family | Class | Sub-class | |
---|---|---|---|---|
Resveratrol (trans-) | Polyphenols | Stilbenes | Not Available | Show Precursor |
Spectra
No spectra information available
Food Sources
Metabolism
Precursor | Metabolite | Species | Biofluids | Formula | Monoisotopic mass | |||
---|---|---|---|---|---|---|---|---|
Resveratrol (trans-) | trans-resveratrol-4'-O-β-sulfate | human | LDL, urine | C14H12O6S | 308.035458806 | Publications |