Mono-hydroxylated pterostilbene sulfate
Showing entry for Mono-hydroxylated pterostilbene sulfate
Identification
- PhytoHub ID
- PHUB001521
- Name
- Mono-hydroxylated pterostilbene sulfate
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 352.36
- Monoisotopic Mass
- 352.061674029
- Chemical Formula
- C16H16O7S
- IUPAC Name
- {4-[(1E)-2-(3,5-dimethoxyphenyl)ethenyl]-2-hydroxyphenyl}oxidanesulfonic acid
- InChI Key
- ZFNUYNYEAPCTLK-ONEGZZNKSA-N
- InChI Identifier
InChI=1S/C16H16O7S/c1-21-13-7-12(8-14(10-13)22-2)4-3-11-5-6-16(15(17)9-11)23-24(18,19)20/h3-10,17H,1-2H3,(H,18,19,20)/b4-3+
- SMILES
COC1=CC(\C=C\C2=CC(O)=C(OS(O)(=O)=O)C=C2)=CC(OC)=C1
- Structure
Structure for Mono-hydroxylated pterostilbene sulfate
Calculated Properties
- Solubility (ALOGPS)
- 4.05e-02 g/l
- LogS (ALOGPS)
- -3.94
- LogP (ALOGPS)
- 1.08
- Hydrogen Acceptors
- 6
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 6
- Polar Surface Area
- 102.29000000000002
- Refractivity
- 88.39279999999998
- Polarizability
- 35.11659031398855
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -4.539950161987815
- pKa (strongest acidic)
- -2.2678465680497806
- 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", "Dimethoxybenzenes", "Hydrocarbon derivatives", "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", "Dimethoxybenzene", "Ether", "Hydrocarbon derivative", "M-dimethoxybenzene", "Methoxybenzene", "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 | (137.0597059,1.498270287);(151.075356,3.441199943);(163.075356,1.603541269);(203.0008707,3.280841363);(215.0008707,1.487373514);(255.1015708,2.84660401);(321.0427356,3.468310663);(323.0583856,1.806425923);(325.0740357,2.518253353);(335.0583856,9.537457187);(353.0689503,49.22898619) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (80.96409131,3.465964919);(82.97974138,0.8393333097);(109.0284058,0.9401930908);(110.974656,1.204555601);(121.0284058,2.209939443);(123.0440559,1.233586992);(135.0440559,0.8842041195);(137.0597059,2.151497836);(151.075356,4.722308693);(161.0597059,1.127037131);(163.075356,3.329795192);(196.9903061,0.8593161021);(203.0008707,2.587676973);(215.0008707,1.169309508);(227.1066561,1.043536991);(241.0859207,1.590184468);(243.1015708,1.546109365);(245.1172208,1.302425165);(255.1015708,5.919765497);(257.0808353,1.161704877);(267.0651853,1.110979613);(269.0808353,1.171795043);(271.0964854,1.767182283);(273.1121354,9.962047018);(305.0478209,1.566168016);(307.063471,3.097395099);(321.0427356,1.605932133);(323.0583856,0.9815499274);(325.0740357,1.185098245);(335.0583856,9.463553364);(353.0689503,7.476351223) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (49.00727645,2.694916827);(51.02292652,3.051033263);(65.03857658,1.512652362);(77.03857658,1.284508657);(79.01784114,2.031851862);(80.96409131,1.134492987);(91.01784114,1.002163113);(93.0334912,2.306349403);(95.04914126,1.978977627);(107.0491413,1.591102991);(121.0647913,1.549961823);(131.0491413,1.217154424);(133.0647913,1.43334933);(137.0597059,3.284905082);(151.075356,3.493610147);(163.075356,1.013415021);(175.0059561,1.10157735);(183.0804414,2.051132999);(199.075356,1.689592036);(201.0910061,2.885446915);(211.075356,1.120580881);(213.0910061,3.996721777);(225.0910061,3.164629438);(227.1066561,1.744532426);(239.0008707,2.107486251);(241.0859207,2.197902878);(253.0859207,0.9577904676);(265.0165208,1.684231471);(295.0270855,1.115715039);(309.0427356,1.37810554);(321.0427356,1.164554478) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (80.96518847,1.104875211);(82.98083854,0.971033992);(96.96010309,1.466738868);(271.0975825,5.359010209);(321.0438327,0.9631114727);(351.0543974,83.15941656) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (96.96010309,2.51237704);(213.0921032,2.211428288);(215.0713678,3.485509809);(239.0713678,5.563938006);(241.0870179,3.882739451);(255.0662824,12.70122298);(267.0662824,2.425237932);(269.0819325,3.20494598);(271.0975825,23.24681244);(293.0125326,2.959761296);(335.0230973,3.077543849);(351.0543974,14.99681128) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (55.0189383,2.95606933);(80.96518847,12.1073905);(82.98083854,2.240313472);(84.9964886,2.823104973);(96.96010309,2.60455899);(211.0400677,1.859346872);(213.0557177,2.994266365);(215.0713678,4.637984574);(227.0713678,4.680733704);(239.0713678,5.609848402);(241.0870179,3.644015444);(243.1026679,1.198143787);(253.0870179,1.304063817);(255.0662824,22.82787099);(271.0975825,4.834986929);(307.0281827,2.584501111);(335.0230973,1.350683939) |
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-hydroxylated pterostilbene sulfate | mouse | urine | host metabolism | Not Available | Not Available | Not Available | C16H16O7S | 352.061674029 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|