Mono-demethylated pterostilbene sulfate
Showing entry for Mono-demethylated pterostilbene sulfate
Identification
- PhytoHub ID
- PHUB001518
- Name
- Mono-demethylated pterostilbene sulfate
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 322.33
- Monoisotopic Mass
- 322.051109345
- Chemical Formula
- C15H14O6S
- IUPAC Name
- {4-[(1E)-2-(3-hydroxy-5-methoxyphenyl)ethenyl]phenyl}oxidanesulfonic acid
- InChI Key
- QNPCDOZHPUBGPT-NSCUHMNNSA-N
- InChI Identifier
InChI=1S/C15H14O6S/c1-20-15-9-12(8-13(16)10-15)3-2-11-4-6-14(7-5-11)21-22(17,18)19/h2-10,16H,1H3,(H,17,18,19)/b3-2+
- SMILES
COC1=CC(\C=C\C2=CC=C(OS(O)(=O)=O)C=C2)=CC(O)=C1
- Structure
Structure for Mono-demethylated pterostilbene sulfate
Calculated Properties
- Solubility (ALOGPS)
- 4.51e-02 g/l
- LogS (ALOGPS)
- -3.85
- LogP (ALOGPS)
- 0.96
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 5
- Polar Surface Area
- 93.06
- Refractivity
- 81.9296
- Polarizability
- 32.095065762539534
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -4.839721704796165
- pKa (strongest acidic)
- -2.111199454674298
- 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 | |
|---|---|---|---|---|
| Pterostilbene | 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
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Alkyl aryl ethers", "Anisoles", "Hydrocarbon derivatives", "Methoxybenzenes", "Methoxyphenols", "Organic oxides", "Phenoxy compounds", "Phenylsulfates", "Styrenes", "Sulfuric acid monoesters"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Arylsulfate", "Benzenoid", "Ether", "Hydrocarbon derivative", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organic sulfuric acid or derivatives", "Organooxygen compound", "Phenol", "Phenol ether", "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 | (137.0597059,3.387100417);(149.0597059,1.582723263);(187.0059561,3.285143781);(213.0910061,2.053619141);(223.075356,2.607012432);(225.0910061,5.378594861);(291.0321709,2.954905329);(305.0478209,10.16705531);(323.0583856,48.63591269) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (80.96409131,3.54832171);(82.97974138,0.8154373254);(105.0334912,2.333589234);(107.0491413,1.263765189);(119.0491413,1.294010832);(123.0440559,2.350906806);(125.0597059,0.7877413714);(137.0597059,4.639244231);(147.0440559,1.232312722);(149.0597059,3.259102373);(172.9903061,1.60849365);(180.9953914,0.7367351484);(187.0059561,2.688825825);(196.9903061,0.8030847344);(199.0059561,1.358728541);(211.075356,1.362026013);(213.0910061,1.242824135);(215.1066561,0.8112897979);(223.075356,1.196046855);(225.0910061,11.85712847);(227.0702706,1.270711459);(239.0702706,1.197486752);(241.0859207,1.602270502);(243.1015708,10.53112363);(277.0529063,0.7954964327);(291.0321709,1.070089548);(305.0478209,10.67316399);(307.0270855,0.9198448557);(323.0583856,7.444021128) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (63.02292652,5.451457971);(65.03857658,1.981772785);(75.02292652,2.589995057);(77.03857658,6.351896203);(81.0334912,1.256531835);(87.02292652,2.135229488);(89.03857658,1.444160352);(95.04914126,1.801235292);(101.0385766,2.131381365);(103.0542266,1.081368031);(107.0491413,1.652364012);(119.0491413,1.082481469);(123.0440559,4.282064593);(125.0385766,1.026859431);(137.0597059,3.678432312);(147.0440559,1.677897749);(149.0597059,1.162229068);(169.0647913,1.061539045);(172.9903061,1.027942156);(179.0491413,1.410074101);(181.0647913,2.533459763);(183.0804414,1.741708919);(185.0960915,1.008525632);(195.0804414,3.111506295);(197.0597059,1.199544893);(211.075356,2.148049199);(213.0910061,1.105779753);(223.0059561,1.527254692);(223.075356,1.068853103);(225.0910061,1.3601896);(307.0270855,1.055257715) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (80.96518847,1.09071309);(96.96010309,1.435233613);(223.0764532,1.492250993);(225.0921032,1.357799449);(241.0870179,5.231708948);(321.0438327,81.74781708) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (185.0608031,2.212940076);(199.0764532,2.057567761);(209.0608031,5.391188379);(211.0764532,3.705207325);(223.0764532,2.496847737);(225.0557177,13.70531778);(239.0713678,3.762386213);(241.0870179,25.88618761);(305.0125326,3.631580913);(321.0438327,17.38197407) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (55.0189383,4.345757211);(80.96518847,11.2509839);(82.98083854,1.733345624);(157.0658885,1.240751345);(183.045153,1.413785625);(185.0608031,2.631594444);(197.0608031,1.523067378);(199.0764532,3.177321318);(209.0608031,7.148788831);(211.0764532,3.952263971);(213.0921032,2.620902677);(223.0764532,1.426105177);(225.0557177,28.97767381);(237.0227033,1.265497303);(241.0870179,5.458305304);(305.0125326,1.928686573) |
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
| Food Phytochemical | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| Pterostilbene | Blueberry | Fruit, Berries | Publications | Show | |
| Pterostilbene | Coffee | Coffee and coffee products | Publications | Show | |
| Pterostilbene | Deerberry | Fruit, Berries | Publications | Show | |
| Pterostilbene | Grape juice | Beverages, Non-alcoholic | Publications | Show | |
| Pterostilbene | Grape wine | Beverages, Alcoholic | Publications | Show | |
| Pterostilbene | Green tea | Teas and herbal teas | Publications | Show | |
| Pterostilbene | Red champagne | Beverages, Alcoholic | Publications | Show | |
| Pterostilbene | Red wine | Beverages, Alcoholic | Publications | Show | |
| Pterostilbene | White champagne | Beverages, Alcoholic | Publications | Show | |
| Pterostilbene | White wine | Beverages, Alcoholic | Publications | Show |
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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Pterostilbene | Mono-demethylated pterostilbene sulfate | mouse | urine | host metabolism | Not Available | Not Available | Not Available | C15H14O6S | 322.051109345 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|