PhytoHub: Showing entry for 3-(4'-Hydroxyphenyl)propionic acid-3'-sulfate

3-(4'-Hydroxyphenyl)propionic acid-3'-sulfate

Identification

PhytoHub ID

PHUB001753

Name

3-(4'-Hydroxyphenyl)propionic acid-3'-sulfate

Systematic Name

Not Available

Synonyms

Not Available

CAS Number

Not Available

Average Mass

262.23

Monoisotopic Mass

262.014723836

Chemical Formula

C₉H₁₀O₇S

IUPAC Name

3-[4-hydroxy-3-(sulfooxy)phenyl]propanoic acid

InChI Key

MIMULQQHBAZGER-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C9H10O7S/c10-7-3-1-6(2-4-9(11)12)5-8(7)16-17(13,14)15/h1,3,5,10H,2,4H2,(H,11,12)(H,13,14,15)

SMILES

OC(=O)CCC1=CC=C(O)C(OS(O)(=O)=O)=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): Not Available
LogS (ALOGPS): Not Available
LogP (ALOGPS): Not Available
Hydrogen Acceptors: 6
Hydrogen Donors: 3
Rotatable Bond Count: 5
Polar Surface Area: 121.13000000000001
Refractivity: 55.9202
Polarizability: 23.030189235423126
Formal Charge: 0
Physiological Charge: -2
pKa (strongest basic): -4.413439904857457
pKa (strongest acidic): -2.231573080921956
Number of Rings: 1
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: Phenolic acid metabolites
Sub-class: Phenylpropanoic acids

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
(-)-Epicatechin	Polyphenols	Flavonoids	Flavan-3-ols	Show Food Phytochemical
Caffeic acid	Polyphenols	Phenolic acids	Hydroxycinnamic acids	Show Food Phytochemical

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Organic sulfuric acids and derivatives
Super-class: Organic acids and derivatives
Sub-class: Arylsulfates
Direct Parent Name: Phenylsulfates
Alternative Parent Names: ["1-hydroxy-2-unsubstituted benzenoids", "Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Phenoxy compounds", "Phenylpropanoic acids", "Sulfuric acid monoesters"]
External Descriptor Annotations: Not Available
Substituent Names: ["1-hydroxy-2-unsubstituted benzenoid", "3-phenylpropanoic-acid", "Aromatic homomonocyclic compound", "Benzenoid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Phenoxy compound", "Phenylsulfate", "Sulfate-ester", "Sulfuric acid ester", "Sulfuric acid monoester"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,2.606915093);(59.01275342,1.177258135);(80.96408832,1.180968497);(109.0284026,1.907508183);(111.0440518,0.8121281365);(121.0284026,2.096788504);(123.0440518,2.157004936);(133.0284026,0.9819278935);(135.0440518,1.860953388);(136.0518764,1.046384744);(137.059701,1.565062278);(165.0546151,1.10282726);(176.0104062,0.8774230711);(178.0260554,1.178102701);(179.03388,1.157336482);(180.0417046,1.033215073);(181.0495292,2.229113853);(182.0573538,2.443555184);(188.9852149,1.239801146);(189.9930395,0.9930362759);(200.9852149,5.362673857);(201.9930395,1.297522244);(203.0008641,3.485300282);(215.0008641,2.130250977);(216.0086887,2.7191477);(217.0165133,4.699760079);(218.0243379,1.618120422);(244.0036028,2.403975226);(245.0114274,2.166288574);(259.9985169,0.8623066716);(262.0141661,2.56200515)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.03115062,0.9073910443);(71.03115062,0.9091309103);(73.04679982,10.18069614);(74.04796012,0.8711238521);(74.05462442,0.7317308468);(75.02606472,3.559311092);(75.06244902,0.7118739734);(89.04171392,3.374877188);(90.04953852,1.358011739);(91.05736312,1.178413248);(117.036628,1.264263899);(131.0522772,1.055557532);(273.0247387,0.953090665);(274.0325633,0.7288344944);(275.0403879,5.939303896);(276.0425124,1.036951268);(288.0482125,0.9236097836);(289.0560371,4.109642985);(290.0582423,0.7647443218);(305.0509512,1.333266682);(311.1129276,2.790951419);(312.1148676,0.7338347159);(317.0509512,3.223625966);(323.1129276,0.7660440605);(325.1285768,2.128482372);(326.1364014,1.004255724);(333.0458653,2.14844545);(334.0536899,2.22267467);(335.0615145,1.243711664);(391.0697399,3.980440808);(392.0716152,1.082486125)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(44.99710422,2.606915093);(59.01275342,1.177258135);(80.96408832,1.180968497);(109.0284026,1.907508183);(111.0440518,0.8121281365);(121.0284026,2.096788504);(123.0440518,2.157004936);(133.0284026,0.9819278935);(135.0440518,1.860953388);(136.0518764,1.046384744);(137.059701,1.565062278);(165.0546151,1.10282726);(176.0104062,0.8774230711);(178.0260554,1.178102701);(179.03388,1.157336482);(180.0417046,1.033215073);(181.0495292,2.229113853);(182.0573538,2.443555184);(188.9852149,1.239801146);(189.9930395,0.9930362759);(200.9852149,5.362673857);(201.9930395,1.297522244);(203.0008641,3.485300282);(215.0008641,2.130250977);(216.0086887,2.7191477);(217.0165133,4.699760079);(218.0243379,1.618120422);(244.0036028,2.403975226);(245.0114274,2.166288574);(259.9985169,0.8623066716);(262.0141661,2.56200515)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(145.0284058,1.113638124);(165.0546206,1.388180392);(203.0008707,3.960190534);(217.0165208,6.177818476);(227.0008707,7.657487528);(245.0114354,43.25642275);(263.0220001,17.18974859)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(55.01784114,0.7889508404);(59.01275576,1.143901852);(73.02840582,1.476102039);(80.96409131,2.921046015);(109.0284058,0.7283916059);(110.974656,0.9170503649);(119.0491413,0.8625965453);(121.0284058,1.185181987);(123.0440559,2.443940806);(135.0440559,1.815963152);(137.0597059,5.287428698);(165.0546206,11.36202286);(172.9903061,0.7398932031);(183.0651853,4.670666994);(184.9903061,1.365260331);(187.0059561,0.9053158306);(188.9852207,0.7562172381);(189.0216062,1.347380903);(199.0059561,2.128523071);(200.9852207,0.8792913976);(201.0216062,0.8107385128);(203.0008707,2.962166763);(215.0008707,1.746241613);(217.0165208,9.433061811);(227.0008707,5.546510576);(245.0114354,12.08657749);(263.0220001,3.963796158)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(27.02292652,1.761724413);(39.02292652,2.235159979);(49.00727645,3.64687195);(51.02292652,3.088866654);(53.03857658,1.484215216);(59.01275576,1.535711567);(65.03857658,5.599038986);(67.05422664,1.342093638);(68.99710569,1.84673004);(75.02292652,2.172643155);(77.00219107,1.686220268);(77.03857658,1.023679446);(79.01784114,1.848476708);(79.05422664,3.022733148);(93.0334912,2.544948512);(105.0334912,4.059721945);(107.0491413,4.969385849);(109.0647913,1.051770372);(117.0334912,2.458214298);(119.0491413,3.348745319);(121.0647913,1.010502629);(123.0440559,2.678443058);(135.0440559,1.350587944);(170.974656,1.393681792);(172.9903061,3.120770891);(175.0059561,1.299895389);(187.0059561,1.942934462);(199.0059561,0.9856821609);(200.9852207,1.201004029);(203.0008707,1.303613885);(217.0165208,1.435377675)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(59.01385292,1.583314561);(163.0400677,1.595153567);(181.0506323,3.417874549);(217.017618,9.375628941);(242.9968825,16.17529676);(261.0074472,57.59733082)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(59.01385292,4.482813319);(96.96010309,2.22455472);(121.029503,2.590070474);(123.045153,1.546107509);(133.029503,1.533930104);(135.045153,4.961765688);(137.0608031,4.230981902);(163.0400677,11.20087555);(175.0036822,1.447203989);(177.0193322,2.083945572);(179.0349823,2.750925186);(181.0506323,17.03180207);(217.017618,5.133821025);(242.9968825,9.27027952);(261.0074472,10.371074)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00328823,4.294920664);(44.99820285,2.560374021);(59.01385292,16.74957715);(64.97027385,1.890290172);(80.96518847,10.47375734);(82.98083854,2.009433696);(84.9964886,2.765953521);(96.96010309,2.357687551);(121.029503,2.183695418);(135.045153,6.56597716);(137.0608031,6.019802249);(161.0244176,1.55297878);(163.0400677,15.24279741);(181.0506323,4.901830666);(242.9968825,1.495644034)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(242.99688,15.38);(242.99688,15.38);(242.99688,15.38);(242.99688,15.38);(242.99688,15.38);(242.99688,15.38);(242.99688,15.38);(261.00745,100.0);(261.00745,100.0);(261.00745,100.0);(261.00745,100.0);(261.00745,100.0);(261.00745,100.0);(261.00745,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(59.01385,12.04);(96.9601,100.0);(135.04515,8.51);(199.00705,9.01);(199.00705,9.01);(215.00197,24.26);(215.00197,24.26);(215.00197,24.26);(215.00197,24.26);(215.00197,24.26);(217.01762,59.8);(217.01762,59.8);(217.01762,59.8);(217.01762,59.8);(217.01762,59.8);(217.01762,59.8);(242.99688,15.69);(242.99688,15.69);(242.99688,15.69);(242.99688,15.69);(242.99688,15.69);(242.99688,15.69);(242.99688,15.69);(261.00745,32.09);(261.00745,32.09);(261.00745,32.09);(261.00745,32.09);(261.00745,32.09);(261.00745,32.09);(261.00745,32.09)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00329,6.26);(65.00329,18.08);(65.03967,82.41);(67.01894,30.18);(77.00329,8.15);(79.01894,8.84);(80.96519,26.76);(89.00329,7.16);(96.9601,100.0);(107.01385,6.34);(107.05024,11.37);(109.0295,31.03);(109.0295,31.03);(119.01385,6.31);(119.01385,6.31);(121.0295,26.74);(121.0295,26.74);(121.0295,26.74);(121.0295,26.74);(123.04515,14.94);(123.04515,14.94);(123.04515,14.94);(135.04515,6.75);(136.95502,15.57);(146.97575,5.88);(175.00705,9.09);(187.00705,12.74);(189.0227,16.73);(200.98632,6.07);(200.98632,6.07);(215.00197,21.13);(215.00197,21.13);(215.00197,21.13);(215.00197,21.13);(215.00197,21.13);(218.99688,51.48);(242.99688,8.66);(242.99688,8.66);(242.99688,8.66);(242.99688,8.66);(242.99688,8.66);(242.99688,8.66);(242.99688,8.66)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(137.05971,16.56);(137.05971,16.56);(161.02332,12.92);(161.02332,12.92);(161.02332,12.92);(161.02332,12.92);(163.03897,37.45);(163.03897,37.45);(163.03897,37.45);(163.03897,37.45);(163.03897,37.45);(165.05462,69.93);(165.05462,69.93);(165.05462,69.93);(165.05462,69.93);(165.05462,69.93);(165.05462,69.93);(217.01652,23.76);(217.01652,23.76);(217.01652,23.76);(217.01652,23.76);(217.01652,23.76);(245.01144,100.0);(245.01144,100.0);(245.01144,100.0);(245.01144,100.0);(245.01144,100.0);(245.01144,100.0);(245.01144,100.0);(263.022,39.68);(263.022,39.68);(263.022,39.68);(263.022,39.68);(263.022,39.68);(263.022,39.68);(263.022,39.68)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(105.03349,15.92);(107.04914,14.01);(109.02841,20.53);(109.02841,20.53);(109.02841,20.53);(111.04406,12.38);(111.04406,12.38);(111.04406,12.38);(121.02841,23.9);(121.02841,23.9);(123.04406,54.35);(123.04406,54.35);(133.02841,11.55);(133.02841,11.55);(133.02841,11.55);(133.02841,11.55);(135.04406,27.22);(135.04406,27.22);(135.04406,27.22);(137.05971,42.45);(137.05971,42.45);(147.04406,35.41);(147.04406,35.41);(149.05971,25.89);(149.05971,25.89);(163.03897,15.52);(163.03897,15.52);(163.03897,15.52);(163.03897,15.52);(163.03897,15.52);(165.05462,100.0);(165.05462,100.0);(165.05462,100.0);(165.05462,100.0);(165.05462,100.0);(165.05462,100.0);(181.04954,20.02);(181.04954,20.02);(181.04954,20.02);(181.04954,20.02);(181.04954,20.02);(181.04954,20.02);(181.04954,20.02);(183.06519,19.04);(183.06519,19.04);(183.06519,19.04);(183.06519,19.04);(183.06519,19.04);(183.06519,19.04);(183.06519,19.04);(217.01652,15.79);(217.01652,15.79);(217.01652,15.79);(217.01652,15.79);(217.01652,15.79);(245.01144,23.59);(245.01144,23.59);(245.01144,23.59);(245.01144,23.59);(245.01144,23.59);(245.01144,23.59);(245.01144,23.59);(263.022,17.48);(263.022,17.48);(263.022,17.48);(263.022,17.48);(263.022,17.48);(263.022,17.48);(263.022,17.48)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(65.03858,8.28);(65.03858,8.28);(79.05423,26.6);(82.97974,8.61);(95.04914,14.39);(95.04914,14.39);(105.03349,28.29);(107.04914,12.48);(109.02841,22.8);(109.02841,22.8);(109.02841,22.8);(117.03349,47.16);(119.01276,9.4);(119.04914,100.0);(121.02841,14.23);(121.02841,14.23);(121.06479,23.24);(123.04406,20.47);(123.04406,20.47);(125.05971,8.73);(133.02841,18.16);(133.02841,18.16);(133.02841,18.16);(133.02841,18.16);(135.04406,9.21);(135.04406,9.21);(135.04406,9.21);(137.05971,9.77);(137.05971,9.77);(145.02841,30.7);(147.04406,32.28);(147.04406,32.28);(149.05971,10.94);(149.05971,10.94)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food Phytochemical	Food Source	Food Source Group
(-)-Epicatechin	Almond	Nuts	Publications	Show
Caffeic acid	American cranberry	Fruit, Berries	Publications	Show
(-)-Epicatechin	Apple	Fruit, Pomes	Publications	Show
Caffeic acid	Apple	Fruit, Pomes	Publications	Show
(-)-Epicatechin	Apple cider	Beverages, Alcoholic	Publications	Show
(-)-Epicatechin	Apple juice	Beverages, Non-alcoholic	Publications	Show
Caffeic acid	Apple juice	Beverages, Non-alcoholic	Publications	Show
(-)-Epicatechin	Apricot	Fruit, Drupes	Publications	Show
(-)-Epicatechin	Beer	Beverages, Alcoholic	Publications	Show
Caffeic acid	Beer	Beverages, Alcoholic	Publications	Show
(-)-Epicatechin	Black tea	Teas and herbal teas	Publications	Show
(-)-Epicatechin	Blackberry	Fruit, Berries	Publications	Show
Caffeic acid	Blackberry	Fruit, Berries	Publications	Show
Caffeic acid	Blueberry	Fruit, Berries	Publications	Show
(-)-Epicatechin	Broad bean	Pulses and beans	Publications	Show
Caffeic acid	Broccoli	Vegetables, Cabbages	Publications	Show
Caffeic acid	Carrot	Vegetables, Root vegetables	Publications	Show
(-)-Epicatechin	Chocolate	Cocoa and cocoa products	Publications	Show
(-)-Epicatechin	Cider	Beverages, Alcoholic	Publications	Show
Caffeic acid	Cider	Beverages, Alcoholic	Publications	Show
(-)-Epicatechin	Cocoa	Cocoa and cocoa products	Publications	Show
(-)-Epicatechin	Cocoa bean	Cocoa and cocoa products	Publications	Show
(-)-Epicatechin	Cocoa powder	Cocoa and cocoa products	Publications	Show
Caffeic acid	Coffee	Coffee and coffee products	Publications	Show
(-)-Epicatechin	Common chokecherry	Fruit, Drupes	Publications	Show
(-)-Epicatechin	Common walnut	Nuts	Publications	Show
Caffeic acid	Common wheat	Cereals and cereal products	Publications	Show
Caffeic acid	Eggplant	Vegetables, Fruit vegetables	Publications	Show
(-)-Epicatechin	European cranberry	Fruit, Berries	Publications	Show
Caffeic acid	European cranberry	Fruit, Berries	Publications	Show
(-)-Epicatechin	European plum	Fruit, Drupes	Publications	Show
Caffeic acid	European plum	Fruit, Drupes	Publications	Show
(-)-Epicatechin	Grape	Fruit, Berries	Publications	Show
(-)-Epicatechin	Green tea	Teas and herbal teas		Show
Caffeic acid	Mate	Teas and herbal teas	Publications	Show
Caffeic acid	Olive, black	Fruit, Drupes	Publications	Show
Caffeic acid	Olive, green	Fruit, Drupes	Publications	Show
(-)-Epicatechin	Peach	Fruit, Drupes	Publications	Show
(-)-Epicatechin	Pear	Fruit, Pomes	Publications	Show
Caffeic acid	Pear	Fruit, Pomes	Publications	Show
(-)-Epicatechin	Pomegranate	Fruit, Tropical fruits	Publications	Show
(-)-Epicatechin	Strawberry	Fruit, Berries	Publications	Show
Caffeic acid	Strawberry	Fruit, Berries	Publications	Show
(-)-Epicatechin	Sweet cherry	Fruit, Drupes	Publications	Show
Caffeic acid	Sweet cherry	Fruit, Drupes	Publications	Show
(-)-Epicatechin	Tea	Teas and herbal teas	Publications	Show
Caffeic acid	Tomato	Vegetables, Fruit vegetables	Publications	Show
Caffeic acid	White wine grape	Fruit, Berries	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
	(-)-Epicatechin		3-(4'-Hydroxyphenyl)propionic acid-3'-sulfate	rat	urine	gut microbiota metabolite	Not Available	Not Available	Not Available	C₉H₁₀O₇S	262.014723836		Publications
	Caffeic acid		3-(4'-Hydroxyphenyl)propionic acid-3'-sulfate	human	Not Available	host metabolism	Not Available	Not Available	Not Available	C₉H₁₀O₇S	262.014723836		Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

Back

Showing entry for 3-(4'-Hydroxyphenyl)propionic acid-3'-sulfate

Identification

Structure for 3-(4'-Hydroxyphenyl)propionic acid-3'-sulfate

Calculated Properties

External Links

Taxonomy as Metabolite

Taxonomy of its Food Phytochemical Precursor(s)

Classyfire Taxonomy

Spectra from Phytohub

Food Sources

Food Sources of its Food Phytochemical(s)

Role as Biomarker of intake

Metabolism

Inter-Individual Variations in Metabolism