Showing entry for trans-Resveratrol-3,4′-disulfate
Identification
- PhytoHub ID
- PHUB001487
- Name
- trans-Resveratrol-3,4′-disulfate
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 388.37
- Monoisotopic Mass
- 387.992273362
- Chemical Formula
- C14H12O9S2
- IUPAC Name
- {3-hydroxy-5-[(E)-2-[4-(sulfooxy)phenyl]ethenyl]phenyl}oxidanesulfonic acid
- InChI Key
- DHYDAGFKCXRMSL-OWOJBTEDSA-N
- InChI Identifier
InChI=1S/C14H12O9S2/c15-12-7-11(8-14(9-12)23-25(19,20)21)2-1-10-3-5-13(6-4-10)22-24(16,17)18/h1-9,15H,(H,16,17,18)(H,19,20,21)/b2-1+
- SMILES
OC1=CC(OS(O)(=O)=O)=CC(\C=C\C2=CC=C(OS(O)(=O)=O)C=C2)=C1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 6.74e-02 g/l
- LogS (ALOGPS)
- -3.76
- LogP (ALOGPS)
- -0.87
- Hydrogen Acceptors
- 7
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 6
- Polar Surface Area
- 147.42999999999998
- Refractivity
- 87.43909999999997
- Polarizability
- 35.58952782902455
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -6.542670022098982
- pKa (strongest acidic)
- -2.4935105256868786
External Links
No external links
Precursor Taxonomy
Precursor | Family | Class | Sub-class | |
---|---|---|---|---|
Resveratrol (trans-) | Polyphenols | Stilbenes | Not Available | Show Precursor |
Piceid (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-3,4′-disulfate | rat | faeces, liver, plasma, urine | C14H12O9S2 | 387.992273362 | Publications | ||
Piceid (trans-) | trans-Resveratrol-3,4′-disulfate | human | plasma, urine | C14H12O9S2 | 387.992273362 | Publications |