Showing entry for trans-Resveratrol 3-O-sulfate
Identification
- PhytoHub ID
- PHUB001412
- Name
- trans-Resveratrol 3-O-sulfate
- 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
- 308.306
- Monoisotopic Mass
- 308.035458806
- Chemical Formula
- C14H12O6S
- IUPAC Name
- {3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl}oxidanesulfonic acid
- 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
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
- 29.985964881760857
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -5.950100726141476
- pKa (strongest acidic)
- -2.126461504194382
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 |
Spectra
No spectra information available
Food Sources
Metabolism
Precursor | Metabolite | Species | Biofluids | 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 | C14H12O6S | 308.035458806 | Publications | ||
Piceid (trans-) | trans-Resveratrol 3-O-sulfate | human | LDL, plasma, urine | C14H12O6S | 308.035458806 | Publications |