3-(Phenyl)propionic acid-4′-sulfate
Showing entry for 3-(Phenyl)propionic acid-4′-sulfate
Identification
- PhytoHub ID
- PHUB002227
- Name
- 3-(Phenyl)propionic acid-4′-sulfate
- Systematic Name
- 3-(phenyl)propanoic acid-4′-sulfate
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 246.23
- Monoisotopic Mass
- 246.019809216
- Chemical Formula
- C9H10O6S
- IUPAC Name
- Not Available
- InChI Key
- YKAVCSNFDHAGEG-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C9H10O6S/c10-9(11)6-3-7-1-4-8(5-2-7)15-16(12,13)14/h1-2,4-5H,3,6H2,(H,10,11)(H,12,13,14)
- SMILES
OC(=O)CCC1=CC=C(OS(O)(=O)=O)C=C1
- Structure
Structure for 3-(Phenyl)propionic acid-4′-sulfate
Calculated Properties
- Solubility (ALOGPS)
- 1.07e+00 g/l
- LogS (ALOGPS)
- -2.36
- LogP (ALOGPS)
- -0.67
- Hydrogen Acceptors
- Not Available
- Hydrogen Donors
- Not Available
- Rotatable Bond Count
- Not Available
- Polar Surface Area
- Not Available
- Refractivity
- Not Available
- Polarizability
- Not Available
- Formal Charge
- Not Available
- Physiological Charge
- Not Available
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- Not Available
- 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
- Phenolic acid metabolites
- Sub-class
- Phenylpropanoic acids
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Orange flavanones | Polyphenols | Flavonoids | Flavanones | Show Food Phytochemical |
| Black tea Flavan-3-ols | Polyphenols | Flavonoids | Flavan-3-ols | Show Food Phytochemical |
| Coffee Chlorogenic acids | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Food Phytochemical |
| Yerba mate Chlorogenic acids | Polyphenols | Phenolic acids | Hydroxycinnamic acids | 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 | (57.01550142,1.092310767);(59.03115062,1.019404781);(71.03115062,1.117879336);(73.01041552,1.027805434);(73.04679982,9.072628766);(74.05462442,0.9079360928);(75.02606472,3.12907922);(75.06244902,0.8753296093);(89.04171392,4.153387489);(90.04953852,1.692131776);(91.05736312,1.448992443);(117.036628,2.157526258);(119.0491377,1.003208542);(131.0522772,1.036803243);(185.9981254,1.00985009);(187.00595,7.026347411);(199.00595,0.8163712897);(200.0137746,1.280278791);(201.0215992,6.099940471);(207.0835756,0.7802642445);(209.0992248,1.208342334);(223.0784897,1.729881778);(229.0165133,4.022352659);(235.0784897,1.062834181);(237.0941389,2.07343822);(238.1019635,1.2365693);(245.0114274,0.7935897955);(246.019252,1.427675276);(247.0270766,0.9628059053);(303.035302,2.349285091);(318.0587758,0.8386698542) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (44.99710422,2.494715772);(59.01275342,1.196732027);(80.96408832,1.488279879);(91.05422362,1.404436904);(105.0334885,2.371688742);(107.0491377,3.142215641);(109.0284026,1.03962396);(119.0491377,2.624845462);(120.0569623,1.071081295);(121.0647869,1.642933176);(135.0440518,0.853452947);(137.059701,2.879394035);(147.0440518,1.149058458);(149.059701,1.472548139);(158.9746516,0.9016682302);(162.0311413,1.103381228);(163.0389659,1.121867449);(164.0467905,0.8723766665);(165.0546151,2.387131924);(166.0624397,2.423266368);(172.9903008,1.54888059);(173.9981254,1.080680163);(185.9981254,1.530473953);(187.00595,4.641769654);(199.00595,1.225239058);(200.0137746,2.655625756);(201.0215992,4.54652085);(202.0294238,1.506620572);(228.0086887,2.443451278);(229.0165133,1.968042065);(246.019252,2.377561055) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (44.99710422,2.494715772);(59.01275342,1.196732027);(80.96408832,1.488279879);(91.05422362,1.404436904);(105.0334885,2.371688742);(107.0491377,3.142215641);(109.0284026,1.03962396);(119.0491377,2.624845462);(120.0569623,1.071081295);(121.0647869,1.642933176);(135.0440518,0.853452947);(137.059701,2.879394035);(147.0440518,1.149058458);(149.059701,1.472548139);(158.9746516,0.9016682302);(162.0311413,1.103381228);(163.0389659,1.121867449);(164.0467905,0.8723766665);(165.0546151,2.387131924);(166.0624397,2.423266368);(172.9903008,1.54888059);(173.9981254,1.080680163);(185.9981254,1.530473953);(187.00595,4.641769654);(199.00595,1.225239058);(200.0137746,2.655625756);(201.0215992,4.54652085);(202.0294238,1.506620572);(228.0086887,2.443451278);(229.0165133,1.968042065);(246.019252,2.377561055) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (149.0597059,2.488227235);(187.0059561,4.115122414);(201.0216062,5.56748362);(211.0059561,7.730923174);(229.0165208,44.56775937);(247.0270855,17.56786255) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (73.02840582,1.565954275);(80.96409131,3.099885438);(103.0542266,1.813665563);(105.0334912,1.291599374);(105.0698767,1.24149328);(107.0491413,3.155438885);(119.0491413,1.926837432);(121.0647913,5.863963934);(131.0491413,1.543028208);(149.0597059,15.19475407);(167.0702706,5.020473487);(172.9903061,1.326536373);(183.0110415,2.464868475);(187.0059561,3.582079913);(201.0216062,7.138136647);(211.0059561,6.545448894);(229.0165208,13.47049187);(247.0270855,4.121027906) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.02292652,2.060104834);(43.01784114,0.9837181736);(49.00727645,1.035800785);(51.02292652,1.104082213);(59.01275576,2.252703408);(63.02292652,5.477921282);(65.03857658,2.613196695);(68.99710569,2.833077184);(71.01275576,1.012868687);(73.02840582,1.014516851);(75.02292652,6.884824502);(77.03857658,7.448994362);(79.05422664,1.532158488);(89.03857658,2.823442623);(91.05422664,10.56541449);(93.06987671,1.42693437);(101.0385766,5.011908112);(103.0542266,9.097398491);(105.0698767,3.017217087);(107.0491413,1.187661919);(119.0491413,1.808937251);(129.0334912,1.670039661);(133.0284058,1.039364164);(133.0647913,0.9509444078);(149.0597059,1.12138635);(172.9903061,1.080402194);(187.0059561,1.908236273);(201.0216062,1.281999949) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (59.01385292,1.568400585);(147.045153,2.199149798);(165.0557177,3.436319415);(201.0227033,9.346406601);(227.0019679,16.04030208);(245.0125326,57.6704142) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (59.01385292,4.84086838);(96.96010309,1.669480987);(119.0502384,5.391998833);(121.0658885,4.670515777);(147.045153,12.40293535);(161.0244176,2.28346888);(163.0400677,3.013009036);(165.0557177,19.12268705);(201.0227033,5.768600899);(227.0019679,10.64101129);(245.0125326,11.8462973) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00328823,4.980566967);(44.99820285,3.043550434);(59.01385292,17.43726774);(64.97027385,2.357994229);(80.96518847,10.99455311);(82.98083854,1.928121162);(105.0345884,1.990574283);(119.0502384,7.674052859);(121.0658885,7.391449532);(147.045153,17.35176159);(165.0557177,6.001096174) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (149.05971,18.2);(149.05971,18.2);(149.05971,18.2);(229.01652,100.0);(229.01652,100.0);(229.01652,100.0);(229.01652,100.0);(229.01652,100.0);(247.02709,19.08);(247.02709,19.08);(247.02709,19.08);(247.02709,19.08) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (98.97466,11.9);(133.06479,79.38);(147.04406,10.57);(147.04406,10.57);(147.04406,10.57);(147.04406,10.57);(149.05971,58.54);(149.05971,58.54);(149.05971,58.54);(201.02161,11.42);(211.00596,58.92);(211.00596,58.92);(211.00596,58.92);(229.01652,100.0);(229.01652,100.0);(229.01652,100.0);(229.01652,100.0);(229.01652,100.0);(247.02709,22.21);(247.02709,22.21);(247.02709,22.21);(247.02709,22.21) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (77.03858,15.7);(79.05423,27.36);(79.05423,27.36);(91.05423,34.98);(91.05423,34.98);(97.02841,8.15);(101.03858,21.72);(103.05423,100.0);(105.03349,12.15);(107.04914,33.81);(123.04406,10.64);(129.03349,47.08);(131.04914,35.43);(133.06479,11.2);(147.04406,12.8);(147.04406,12.8);(147.04406,12.8);(147.04406,12.8);(149.05971,9.3);(149.05971,9.3);(149.05971,9.3);(211.00596,50.6);(211.00596,50.6);(211.00596,50.6) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (245.01253,100.0);(245.01253,100.0);(245.01253,100.0);(245.01253,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (96.9601,10.72);(172.9914,8.88);(172.9914,8.88);(172.9914,8.88);(172.9914,8.88);(201.0227,22.67);(201.0227,22.67);(201.0227,22.67);(201.0227,22.67);(227.00197,31.29);(227.00197,31.29);(227.00197,31.29);(227.00197,31.29);(242.99688,7.24);(242.99688,7.24);(242.99688,7.24);(242.99688,7.24);(245.01253,100.0);(245.01253,100.0);(245.01253,100.0);(245.01253,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (51.02402,17.82);(63.02402,8.13);(79.05532,13.17);(80.96519,95.5);(91.05532,10.14);(93.03459,11.73);(96.9601,100.0);(107.05024,7.23);(119.05024,7.89);(120.9601,11.87);(122.97575,10.25);(146.97575,36.64);(146.97575,36.64);(148.9914,9.73);(158.97575,7.03);(158.97575,7.03);(172.9914,58.19);(172.9914,58.19);(172.9914,58.19);(172.9914,58.19);(184.9914,8.4);(184.9914,8.4);(201.0227,18.2);(201.0227,18.2);(201.0227,18.2);(201.0227,18.2) |
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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Orange flavanones | 3-(Phenyl)propionic acid-4′-sulfate | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | C9H10O6S | 246.019809216 | Detailed Intervention Studies | |||
| Black tea Flavan-3-ols | 3-(Phenyl)propionic acid-4′-sulfate | human | urine | host-gut microbiota co-metabolite | Not Available | Not Available | <1% | C9H10O6S | 246.019809216 | Detailed Intervention Studies | Publications | ||
| Coffee Chlorogenic acids | 3-(Phenyl)propionic acid-4′-sulfate | human | urine | host-gut microbiota co-metabolite | Not Available | Not Available | 1-5% | C9H10O6S | 246.019809216 | Detailed Intervention Studies | Publications | ||
| Yerba mate Chlorogenic acids | 3-(Phenyl)propionic acid-4′-sulfate | human | urine | host-gut microbiota co-metabolite | Not Available | Not Available | <1% | C9H10O6S | 246.019809216 | Detailed Intervention Studies | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value | |||
|---|---|---|---|---|---|---|
| Coffee Chlorogenic acids | 3-(Phenyl)propionic acid-4′-sulfate | Microbiota | Effect, clusters | Publications |