trans-Resveratrol-3,4′,5-trisulfate
Showing entry for trans-Resveratrol-3,4′,5-trisulfate
Identification
- PhytoHub ID
- PHUB001488
- Name
- trans-Resveratrol-3,4′,5-trisulfate
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 468.42
- Monoisotopic Mass
- 467.949089348
- Chemical Formula
- C14H12O12S3
- IUPAC Name
- [3-(sulfooxy)-5-[(1E)-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
Structure for trans-Resveratrol-3,4′,5-trisulfate
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)
- -2.9083648677775504
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Metabolite
- Family
- (Poly)phenol metabolites
- Class
- Stilbene metabolites
- Sub-class
- Not Available
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Resveratrol (trans-) | Polyphenols | Stilbenes | Not Available | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Stilbenes
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Not Available
- Direct Parent Name
- Stilbenes
- Alternative Parent Names
- ["Hydrocarbon derivatives", "Organic oxides", "Organooxygen compounds", "Phenoxy compounds", "Phenylsulfates", "Styrenes", "Sulfuric acid monoesters"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Aromatic homomonocyclic compound", "Arylsulfate", "Benzenoid", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organic sulfuric acid or derivatives", "Organooxygen compound", "Phenoxy compound", "Phenylsulfate", "Stilbene", "Styrene", "Sulfate-ester", "Sulfuric acid ester", "Sulfuric acid monoester"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (187.0059561,2.914339021);(199.0059561,1.415127577);(282.9576856,2.957285228);(358.9889857,2.130908518);(368.9733357,4.538019828);(370.9889857,9.478920111);(450.9458006,15.50057472);(452.9250651,1.568389941);(468.9563653,40.69509101) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (80.96409131,2.654735788);(172.9903061,1.418041856);(187.0059561,1.990883554);(199.0059561,1.274714004);(282.9576856,2.113238239);(291.0321709,6.977862498);(307.0270855,5.811869667);(309.0427356,2.839052077);(352.978421,1.356251419);(354.9940711,1.462708897);(370.9889857,25.03474929);(384.9682503,1.412911771);(386.9839004,2.547412558);(388.9995504,8.214418856);(432.9352359,1.532213592);(450.9458006,9.635795166);(468.9563653,4.062460068) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (39.02292652,1.387387736);(63.02292652,4.214810893);(65.03857658,1.638853655);(75.02292652,2.164595328);(77.03857658,4.948356929);(87.02292652,1.545952064);(101.0385766,1.70147881);(127.0542266,3.543604158);(129.0698767,1.40121764);(141.0698767,1.720576908);(172.9903061,3.243561577);(187.0059561,2.221293089);(196.9903061,1.615030642);(199.0059561,1.492623459);(223.0059561,1.222415155);(237.0216062,1.637656082);(249.0216062,1.642978014);(259.0059561,6.459553483);(261.0216062,3.01644699);(263.0372563,3.097710539);(268.9420355,2.69644609);(273.0216062,3.013204596);(275.0372563,2.567531065);(282.9576856,3.085801508);(291.0321709,1.256870741);(292.9420355,1.349699455);(344.9733357,1.202458827);(346.9889857,1.494833892);(354.9940711,1.29247257);(368.9733357,1.430297878);(370.9889857,1.696853324) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (96.96010309,1.35535189);(368.9744328,3.656447018);(370.9900829,2.781996706);(386.9849975,9.303994592);(448.9312477,5.124912194);(466.9418124,72.98786206) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (289.017618,4.896025086);(305.0125326,12.80679404);(307.0281827,6.405366793);(368.9744328,9.435433721);(384.9693474,4.433695339);(386.9849975,32.64260747);(466.9418124,9.749598894) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (80.96518847,18.62353608);(82.98083854,4.475736216);(305.0125326,21.93759338);(307.0281827,14.1204133);(368.9744328,13.94591551);(386.9849975,7.089766966) |
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass |
|---|
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|