Showing entry for 5-methoxyresveratrol-3-O-sulphate
Identification
- PhytoHub ID
- PHUB001494
- Name
- 5-methoxyresveratrol-3-O-sulphate
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 322.33
- Monoisotopic Mass
- 322.051109345
- Chemical Formula
- C15H14O6S
- IUPAC Name
- {3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-methoxyphenyl}oxidanesulfonic acid
- InChI Key
- SHICKYNMWBEYKG-NSCUHMNNSA-N
- InChI Identifier
InChI=1S/C15H14O6S/c1-20-14-8-12(9-15(10-14)21-22(17,18)19)3-2-11-4-6-13(16)7-5-11/h2-10,16H,1H3,(H,17,18,19)/b3-2+
- SMILES
COC1=CC(OS(O)(=O)=O)=CC(\C=C\C2=CC=C(O)C=C2)=C1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 4.81e-02 g/l
- LogS (ALOGPS)
- -3.83
- LogP (ALOGPS)
- 0.84
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 5
- Polar Surface Area
- 93.06
- Refractivity
- 81.92959999999998
- Polarizability
- 31.79416305691852
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -4.842754325418346
- pKa (strongest acidic)
- -2.039686097115335
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-) | 5-methoxyresveratrol-3-O-sulphate | P. chrysogenium - ATCC 9480 (in vitro) | Not Available | C15H14O6S | 322.051109345 | Publications |