Showing entry for trans-Resveratrol-3,4′,5-trisulfate
Identification
- PhytoHub ID
- PHUB001488
- Name
- trans-Resveratrol-3,4′,5-trisulfate
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 468.42
- Monoisotopic Mass
- 467.949089348
- Chemical Formula
- C14H12O12S3
- IUPAC Name
- [3-(sulfooxy)-5-[(E)-2-[4-(sulfooxy)phenyl]ethenyl]phenyl]oxidanesulfonic acid
- InChI Key
- PTXZZWAYVALFLP-OWOJBTEDSA-N
- InChI Identifier
InChI=1S/C14H12O12S3/c15-27(16,17)24-12-5-3-10(4-6-12)1-2-11-7-13(25-28(18,19)20)9-14(8-11)26-29(21,22)23/h1-9H,(H,15,16,17)(H,18,19,20)(H,21,22,23)/b2-1+
- SMILES
OS(=O)(=O)OC1=CC=C(\C=C\C2=CC(OS(O)(=O)=O)=CC(OS(O)(=O)=O)=C2)C=C1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 1.00e-01 g/l
- LogS (ALOGPS)
- -3.67
- LogP (ALOGPS)
- -1.44
- Hydrogen Acceptors
- 9
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 8
- Polar Surface Area
- 190.79999999999995
- Refractivity
- 97.43089999999997
- Polarizability
- 41.03555331456717
- Formal Charge
- 0
- Physiological Charge
- -3
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- -2.908364867777551
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-3,4′,5-trisulfate | pig rat | bile, cerebellum, duodenum tissue, heart, ileum tissue, jejunum tissue, liver, lungs, ovaries, perineal fat, plasma, stomach, urine | C14H12O12S3 | 467.949089348 | Publications |