5-(4′-Hydroxyphenyl)-valeric acid-3′-sulfate
Showing entry for 5-(4′-Hydroxyphenyl)-valeric acid-3′-sulfate
Identification
- PhytoHub ID
- PHUB002263
- Name
- 5-(4′-Hydroxyphenyl)-valeric acid-3′-sulfate
- Systematic Name
- 5-(4′-Hydroxyphenyl)-valeric acid-3′-sulfate
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 290.29
- Monoisotopic Mass
- 290.046023965
- Chemical Formula
- C11H14O7S
- IUPAC Name
- Not Available
- InChI Key
- OUPGXCOAIUBOQD-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C11H14O7S/c12-9-6-5-8(3-1-2-4-11(13)14)7-10(9)18-19(15,16)17/h5-7,12H,1-4H2,(H,13,14)(H,15,16,17)
- SMILES
OC(=O)CCCCC1=CC=C(O)C(OS(O)(=O)=O)=C1
- Structure
Structure for 5-(4′-Hydroxyphenyl)-valeric acid-3′-sulfate
Calculated Properties
- Solubility (ALOGPS)
- Not Available
- LogS (ALOGPS)
- Not Available
- LogP (ALOGPS)
- Not Available
- Hydrogen Acceptors
- 6
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 7
- Polar Surface Area
- Not Available
- Refractivity
- Not Available
- Polarizability
- Not Available
- Formal Charge
- Not Available
- Physiological Charge
- Not Available
- pKa (strongest basic)
- -4.372762430300872
- pKa (strongest acidic)
- -1.9313152492449952
- Number of Rings
- Not Available
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Metabolite
- Family
- (Poly)phenol metabolites
- Class
- Flavonoid metabolites
- Sub-class
- Phenylvalerolactones and phenylvaleric acids
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Hazelnut Flavan-3-ols | Polyphenols | Flavonoids | Flavan-3-ols | Show Food Phytochemical |
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (44.99710422,0.7475335392);(71.03115062,0.7376431822);(73.04679982,5.977817135);(75.02606472,2.924981732);(89.04171392,3.602350262);(90.04953852,1.217061567);(91.05736312,1.187568351);(117.036628,2.538211101);(143.0522772,1.006616622);(144.0601018,0.7627236672);(145.0679264,1.262040396);(157.0679264,0.7609308859);(159.0835756,1.389227766);(274.0325633,0.7218685104);(275.0403879,5.954224316);(276.0425124,1.039556244);(287.0403879,1.072307126);(289.0560371,1.297366774);(301.0560371,2.241684896);(303.0716863,2.409830201);(316.0795109,0.7055445446);(317.0873355,2.907965525);(339.144226,2.155909334);(345.0822496,1.734545304);(353.1598752,1.688511298);(354.1676998,1.582353796);(361.0771637,1.704302298);(362.0849883,1.763186705);(363.0928129,0.9866025042);(419.1010383,3.999787164);(420.1030349,1.179694193) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (27.02292522,1.543001697);(44.99710422,2.985136153);(59.01275342,0.9667582189);(71.01275342,1.162208078);(72.02057802,1.172733784);(73.02840262,1.621542583);(87.04405182,1.162568529);(123.0440518,1.036852338);(137.059701,1.858441328);(149.059701,1.084294159);(165.0909994,1.309132965);(188.9852149,0.9812291435);(200.9852149,5.044588302);(201.9930395,1.078651611);(203.0008641,8.144882315);(207.0651784,1.277478134);(209.0808276,1.481475203);(210.0886522,1.581108669);(215.0008641,3.241155216);(216.0086887,1.285711548);(217.0165133,2.048321918);(229.0165133,1.163694719);(230.0243379,1.280945599);(231.0321625,1.435302386);(243.0321625,1.023297601);(244.0399871,1.508923743);(245.0478117,1.48430595);(246.0556363,1.22393945);(272.0349012,1.568315568);(273.0427258,1.724624441);(290.0454645,1.132814342) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (27.02292522,1.543001697);(44.99710422,2.985136153);(59.01275342,0.9667582189);(71.01275342,1.162208078);(72.02057802,1.172733784);(73.02840262,1.621542583);(87.04405182,1.162568529);(123.0440518,1.036852338);(137.059701,1.858441328);(149.059701,1.084294159);(165.0909994,1.309132965);(188.9852149,0.9812291435);(200.9852149,5.044588302);(201.9930395,1.078651611);(203.0008641,8.144882315);(207.0651784,1.277478134);(209.0808276,1.481475203);(210.0886522,1.581108669);(215.0008641,3.241155216);(216.0086887,1.285711548);(217.0165133,2.048321918);(229.0165133,1.163694719);(230.0243379,1.280945599);(231.0321625,1.435302386);(243.0321625,1.023297601);(244.0399871,1.508923743);(245.0478117,1.48430595);(246.0556363,1.22393945);(272.0349012,1.568315568);(273.0427258,1.724624441);(290.0454645,1.132814342) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (27.02292522,1.543001697);(44.99710422,2.985136153);(59.01275342,0.9667582189);(71.01275342,1.162208078);(72.02057802,1.172733784);(73.02840262,1.621542583);(87.04405182,1.162568529);(123.0440518,1.036852338);(137.059701,1.858441328);(149.059701,1.084294159);(165.0909994,1.309132965);(188.9852149,0.9812291435);(200.9852149,5.044588302);(201.9930395,1.078651611);(203.0008641,8.144882315);(207.0651784,1.277478134);(209.0808276,1.481475203);(210.0886522,1.581108669);(215.0008641,3.241155216);(216.0086887,1.285711548);(217.0165133,2.048321918);(229.0165133,1.163694719);(230.0243379,1.280945599);(231.0321625,1.435302386);(243.0321625,1.023297601);(244.0399871,1.508923743);(245.0478117,1.48430595);(246.0556363,1.22393945);(272.0349012,1.568315568);(273.0427258,1.724624441);(290.0454645,1.132814342) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (80.96409131,0.7006706669);(173.0597059,1.055067576);(188.9852207,0.9885046032);(193.0859207,1.358773446);(203.0008707,1.085902046);(231.0321709,1.922333555);(243.0321709,1.015633039);(245.0478209,5.792623662);(255.0321709,7.280923526);(263.0583856,0.7827670921);(273.0427356,41.37094122);(291.0533002,16.79179594) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (39.02292652,0.7622356447);(41.03857658,1.254236191);(69.0334912,0.7511906562);(73.02840582,0.7145931581);(80.96409131,2.454273293);(87.04405588,1.604886283);(101.0597059,1.018078355);(110.974656,0.8091333899);(123.0440559,1.191966174);(147.0804414,0.7495459479);(149.0597059,0.8511704597);(151.075356,1.842593904);(163.075356,1.547146891);(165.0910061,3.997997058);(188.9852207,0.8045327787);(193.0859207,9.223858087);(200.9852207,1.121355735);(203.0008707,1.728308844);(211.0964854,3.882013053);(213.0216062,1.083207982);(215.0372563,0.6896501538);(217.0529063,1.034427637);(227.0372563,1.630883069);(229.0165208,0.6398877003);(229.0529063,0.7045919129);(231.0321709,2.126614209);(243.0321709,1.46495565);(245.0478209,7.616166476);(255.0321709,4.478272641);(273.0427356,9.853724735);(291.0533002,3.283582212) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.02292652,1.917675417);(39.02292652,1.776899666);(41.03857658,5.861938979);(43.05422664,1.094187444);(49.00727645,1.167929021);(51.02292652,1.783117325);(55.05422664,1.563297752);(59.01275576,1.04930617);(65.03857658,2.140229107);(67.05422664,1.232036254);(79.01784114,1.19169672);(87.04405588,1.187702199);(89.03857658,1.790624866);(91.05422664,0.9794189376);(93.06987671,1.828274903);(103.0542266,0.9820903509);(105.0334912,1.040030221);(107.0491413,1.224749647);(107.0855268,2.445106542);(121.0647913,1.214295824);(131.0491413,2.583555114);(133.0647913,1.34044957);(135.0804414,3.473002746);(145.0647913,1.122089612);(147.0804414,2.643281387);(151.075356,2.040092006);(172.9903061,0.9835575299);(188.9852207,1.392867785);(203.0008707,1.353806954);(215.0372563,1.250564727);(245.0478209,0.9646338802) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (59.01385292,1.252311527);(191.0713678,1.588101901);(209.0819325,3.410476316);(245.0489181,9.343097357);(271.0281827,16.14000395);(289.0387473,57.52812376) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (59.01385292,3.236026252);(80.96518847,1.294007405);(96.96010309,2.235812791);(149.0608031,1.217495437);(151.0764532,1.556761988);(161.0608031,1.535098701);(163.0764532,5.090102829);(165.0921032,4.40955435);(191.0713678,11.58388428);(203.0349823,1.455266194);(205.0506323,2.066546098);(207.0662824,2.711411613);(209.0819325,17.54539937);(245.0489181,5.159581315);(271.0281827,9.322857846);(289.0387473,10.46713398) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00328823,3.386889214);(44.99820285,2.356692732);(59.01385292,14.39467571);(64.97027385,1.933584082);(80.96518847,10.45315765);(82.98083854,1.989632725);(84.9964886,3.044554374);(96.96010309,2.339275603);(121.029503,1.323080583);(149.0608031,1.032756892);(161.0608031,1.288423962);(163.0764532,6.300727105);(165.0921032,6.003971271);(181.0870179,1.397544524);(189.0557177,0.9257891387);(191.0713678,15.14869868);(209.0819325,4.886343405);(243.033268,1.116039724);(271.0281827,1.494738219) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (271.02818,17.22);(271.02818,17.22);(271.02818,17.22);(271.02818,17.22);(289.03875,100.0);(289.03875,100.0);(289.03875,100.0);(289.03875,100.0);(289.03875,100.0);(289.03875,100.0);(289.03875,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (41.00329,7.43);(59.01385,20.87);(80.96519,7.95);(96.9601,82.14);(200.98632,19.72);(200.98632,19.72);(203.00197,10.66);(203.00197,10.66);(203.00197,10.66);(215.00197,23.41);(215.00197,23.41);(215.00197,23.41);(215.00197,23.41);(217.01762,16.45);(217.01762,16.45);(217.01762,16.45);(217.01762,16.45);(245.04892,20.71);(245.04892,20.71);(245.04892,20.71);(245.04892,20.71);(261.04383,10.91);(271.02818,27.71);(271.02818,27.71);(271.02818,27.71);(271.02818,27.71);(289.03875,100.0);(289.03875,100.0);(289.03875,100.0);(289.03875,100.0);(289.03875,100.0);(289.03875,100.0);(289.03875,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00329,15.04);(59.01385,13.75);(80.96519,64.0);(93.03459,33.57);(93.03459,33.57);(93.03459,33.57);(96.9601,100.0);(107.05024,16.17);(117.03459,10.65);(117.03459,10.65);(119.01385,20.55);(119.05024,14.1);(119.05024,14.1);(121.0295,83.67);(121.0295,83.67);(123.04515,59.32);(123.04515,59.32);(123.08154,9.96);(125.0608,20.51);(135.04515,17.85);(135.04515,17.85);(135.04515,17.85);(137.0608,24.77);(137.0608,24.77);(139.07645,14.04);(146.97575,13.68);(167.07137,9.48);(172.9914,11.15);(172.9914,11.15);(175.00705,16.28);(188.98632,11.8);(188.98632,11.8);(188.98632,11.8);(188.98632,11.8);(200.98632,21.61);(200.98632,21.61);(203.00197,18.77);(203.00197,18.77);(203.00197,18.77);(215.00197,11.75);(215.00197,11.75);(215.00197,11.75);(215.00197,11.75);(215.03835,8.4);(217.01762,12.06);(217.01762,12.06);(217.01762,12.06);(217.01762,12.06);(229.01762,9.12);(229.01762,9.12);(229.01762,9.12);(243.03327,17.59);(243.03327,17.59);(243.03327,17.59);(247.02818,14.81);(261.04383,24.07) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (151.07536,3.78);(151.07536,3.78);(189.05462,3.53);(189.05462,3.53);(189.05462,3.53);(191.07027,5.47);(191.07027,5.47);(191.07027,5.47);(193.08592,4.04);(193.08592,4.04);(193.08592,4.04);(193.08592,4.04);(209.08084,3.77);(209.08084,3.77);(209.08084,3.77);(209.08084,3.77);(231.03217,6.15);(231.03217,6.15);(231.03217,6.15);(245.04782,3.78);(245.04782,3.78);(245.04782,3.78);(245.04782,3.78);(245.04782,3.78);(245.04782,3.78);(245.04782,3.78);(255.03217,3.39);(273.04274,34.29);(273.04274,34.29);(273.04274,34.29);(273.04274,34.29);(273.04274,34.29);(291.0533,100.0);(291.0533,100.0);(291.0533,100.0);(291.0533,100.0);(291.0533,100.0);(291.0533,100.0);(291.0533,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (79.05423,19.19);(79.05423,19.19);(85.06479,16.06);(107.04914,15.88);(109.02841,52.61);(109.02841,52.61);(123.04406,60.58);(123.04406,60.58);(131.04914,32.68);(133.06479,58.07);(133.06479,58.07);(135.04406,22.85);(135.04406,22.85);(135.04406,22.85);(137.05971,37.68);(137.05971,37.68);(137.05971,37.68);(145.06479,41.24);(147.04406,18.09);(147.04406,18.09);(147.04406,18.09);(147.08044,72.56);(149.05971,19.15);(149.05971,19.15);(149.05971,19.15);(151.07536,50.64);(151.07536,50.64);(153.09101,20.17);(161.05971,22.83);(163.07536,83.8);(163.07536,83.8);(165.09101,57.44);(169.08592,23.97);(173.05971,17.81);(173.05971,17.81);(175.07536,29.42);(175.07536,29.42);(177.05462,13.52);(189.05462,14.17);(189.05462,14.17);(189.05462,14.17);(191.07027,44.04);(191.07027,44.04);(191.07027,44.04);(193.08592,63.31);(193.08592,63.31);(193.08592,63.31);(193.08592,63.31);(209.08084,32.82);(209.08084,32.82);(209.08084,32.82);(209.08084,32.82);(243.03217,19.15);(243.03217,19.15);(245.04782,100.0);(245.04782,100.0);(245.04782,100.0);(245.04782,100.0);(245.04782,100.0);(245.04782,100.0);(245.04782,100.0);(273.04274,55.25);(273.04274,55.25);(273.04274,55.25);(273.04274,55.25);(273.04274,55.25);(291.0533,84.05);(291.0533,84.05);(291.0533,84.05);(291.0533,84.05);(291.0533,84.05);(291.0533,84.05);(291.0533,84.05) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (39.02293,11.38);(41.03858,28.73);(55.05423,16.24);(77.03858,19.29);(81.06988,30.52);(91.05423,33.22);(91.05423,33.22);(91.05423,33.22);(93.06988,12.02);(93.06988,12.02);(93.06988,12.02);(105.03349,21.91);(105.03349,21.91);(107.04914,19.47);(109.02841,13.69);(109.02841,13.69);(117.03349,13.18);(119.04914,42.37);(119.04914,42.37);(119.04914,42.37);(121.06479,12.69);(121.06479,12.69);(121.06479,12.69);(123.04406,18.64);(123.04406,18.64);(131.04914,20.41);(133.06479,26.88);(133.06479,26.88);(135.08044,14.81);(135.08044,14.81);(139.07536,12.58);(139.07536,12.58);(139.07536,12.58);(143.04914,30.85);(145.06479,100.0);(147.08044,85.55);(149.09609,19.46);(151.07536,19.45);(151.07536,19.45);(153.09101,35.28);(163.07536,11.26);(163.07536,11.26);(171.04406,16.05);(171.04406,16.05);(173.05971,16.87);(173.05971,16.87);(177.05462,24.05);(179.07027,34.92);(245.04782,16.54);(245.04782,16.54);(245.04782,16.54);(245.04782,16.54);(245.04782,16.54);(245.04782,16.54);(245.04782,16.54) |
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
No food source information available of its precursor(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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Hazelnut Flavan-3-ols | 5-(4′-Hydroxyphenyl)-valeric acid-3′-sulfate | human | urine | host-gut microbiota co-metabolite | Not Available | Not Available | 5-10% | C11H14O7S | 290.046023965 | Detailed Intervention Studies | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|