trans-Resveratrol 3-O-sulfate
Showing entry for trans-Resveratrol 3-O-sulfate
Identification
- PhytoHub ID
- PHUB001412
- Name
- trans-Resveratrol 3-O-sulfate
- Systematic Name
- Not Available
- Synonyms
- Resveratrol 3'-sulfate
- Resveratrol 3'-sulfuric acid
- Resveratrol 3'-sulphate
- Resveratrol 3'-sulphuric acid
- trans-Resveratrol 3'-sulfuric acid
- trans-Resveratrol 3'-sulphate
- trans-Resveratrol 3'-sulphuric acid
- trans-Resveratrol-3-O-β-sulfate
- trans-Resveratrol-3-sulfate
- CAS Number
- Not Available
- Average Mass
- 308.3
- Monoisotopic Mass
- 308.03545928
- Chemical Formula
- C14H12O6S
- IUPAC Name
- resveratrol-3-O-sulfate
- InChI Key
- DULQFFCIVGYOFH-OWOJBTEDSA-N
- InChI Identifier
InChI=1S/C14H12O6S/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(8-11)20-21(17,18)19/h1-9,15-16H,(H,17,18,19)/b2-1+
- SMILES
OC1=CC=C(\C=C\C2=CC(O)=CC(OS(O)(=O)=O)=C2)C=C1
- Structure
Structure for trans-Resveratrol 3-O-sulfate
Calculated Properties
- Solubility (ALOGPS)
- 1.44e-01 g/l
- LogS (ALOGPS)
- -3.33
- LogP (ALOGPS)
- 0.65
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 4
- Polar Surface Area
- 104.05999999999999
- Refractivity
- 77.4473
- Polarizability
- 29.98596487891442
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -6.450100726141477
- pKa (strongest acidic)
- -2.1264615042099537
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 84040
- PubChem
- 25113755
- MetaboLights
- MTBLC84040
Precursor Taxonomy
| Precursor | Family | Class | Sub-class | |
|---|---|---|---|---|
| Resveratrol (trans-) | Polyphenols | Stilbenes | Not Available | Show Precursor |
| Piceid (trans-) | Polyphenols | Stilbenes | Not Available | Show Precursor |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Stilbenes
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Not Available
- Direct Parent Name
- Stilbenes
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Hydrocarbon derivatives", "Organic oxides", "Organooxygen compounds", "Phenoxy compounds", "Phenylsulfates", "Styrenes", "Sulfuric acid monoesters"]
- External Descriptor Annotations
- ["organic sulfate", "stilbenol"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Arylsulfate", "Benzenoid", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organic sulfuric acid or derivatives", "Organooxygen compound", "Phenol", "Phenoxy compound", "Phenylsulfate", "Stilbene", "Styrene", "Sulfate-ester", "Sulfuric acid ester", "Sulfuric acid monoester"]
Spectra
No spectra information available
Food Sources
Metabolism
| Precursor | Metabolite | Species | Biofluids | Origin | Formula | Monoisotopic mass | |||
|---|---|---|---|---|---|---|---|---|---|
| Resveratrol (trans-) | trans-Resveratrol 3-O-sulfate | B. bassiana - ATCC 9480 (in vitro) human in vitro (human) in vitro (rat) mouse P. chrysogenium - ATCC 9480 (in vitro) rat wolf | adipose tissue, colorectal tissue, faeces, hepatocytes, kidneys, LDL, liver, plasma, urine | host metabolism | C14H12O6S | 308.03545928 | Publications | ||
| Piceid (trans-) | trans-Resveratrol 3-O-sulfate | human | LDL, plasma, urine | host metabolism | C14H12O6S | 308.03545928 | Publications |