PhytoHub: Showing entry for 4-Hydroxyphenylpropionic acid

4-Hydroxyphenylpropionic acid

Identification

PhytoHub ID

PHUB001177

Name

4-Hydroxyphenylpropionic acid

Systematic Name

3-(4'-Hydroxyphenyl)propanoic acid

Synonyms

3-(4-Hydroxyphenyl)propanoic acid
3-(4-Hydroxyphenyl)propionic acid
Desaminotyrosine
Dihydrocoumaric acid
Hydroxyphenylpropionate
Phloretic acid

CAS Number

501-97-3

Average Mass

166.176

Monoisotopic Mass

166.062994182

Chemical Formula

C₉H₁₀O₃

IUPAC Name

3-(4-hydroxyphenyl)propanoic acid

InChI Key

NMHMNPHRMNGLLB-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12)

SMILES

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

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 2.71e+00 g/l
LogS (ALOGPS): -1.79
LogP (ALOGPS): 1.15
Hydrogen Acceptors: 3
Hydrogen Donors: 2
Rotatable Bond Count: 3
Polar Surface Area: 57.53
Refractivity: 43.947500000000005
Polarizability: 16.972150949657607
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -5.958297991799354
pKa (strongest acidic): 4.214213970870649
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

External Links

HMDB: HMDB02199
PeakForestCompound: 000469

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
Caffeic acid	Polyphenols	Phenolic acids	Hydroxycinnamic acids	Show Food Phytochemical
Orange flavanones	Polyphenols	Flavonoids	Flavanones	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

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Phenylpropanoic acids
Super-class: Phenylpropanoids and polyketides
Sub-class: Not Available
Direct Parent Name: Phenylpropanoic acids
Alternative Parent Names: ["1-hydroxy-2-unsubstituted benzenoids", "Benzene and substituted derivatives", "Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides"]
External Descriptor Annotations: ["hydroxy monocarboxylic acid"]
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"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

GC-MS	EI-B	positive	Not Available	View Spectrum	(17.0,3.66);(18.0,79.83);(28.0,29.02);(32.0,7.44);(39.0,1.0);(41.0,5.09);(42.0,2.1);(43.0,4.18);(44.0,3.21);(45.0,2.4);(51.0,2.16);(53.0,1.15);(55.0,2.61);(56.0,2.91);(57.0,2.01);(60.0,2.97);(61.0,2.08);(63.0,1.19);(65.0,2.26);(69.0,1.32);(73.0,1.65);(77.0,7.36);(78.0,1.7);(81.0,1.03);(82.0,1.02);(83.0,1.17);(91.0,3.77);(94.0,1.26);(95.0,1.18);(103.0,1.07);(107.0,99.99);(108.0,7.84);(119.0,2.54);(120.0,5.8);(121.0,1.87);(123.0,1.39);(138.0,7.98);(139.0,1.09);(166.0,33.08);(167.0,3.32)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,1.401401);(86.0,0.2002);(87.0,0.800801);(88.0,1.301301);(89.0,5.105105);(90.0,2.002002);(91.0,7.807808);(92.0,0.700701);(93.0,0.600601);(94.0,0.1001);(95.0,1.201201);(96.0,0.2002);(97.0,0.2002);(98.0,0.1001);(99.0,0.800801);(101.0,1.901902);(102.0,1.401401);(103.0,4.804805);(104.0,1.801802);(105.0,2.702703);(106.0,0.3003);(107.0,1.401401);(108.0,0.1001);(109.0,0.500501);(110.0,0.1001);(111.0,0.1001);(115.0,2.402402);(116.0,4.204204);(117.0,2.602603);(118.0,0.4004);(119.0,1.501502);(120.0,0.500501);(121.0,1.201201);(123.0,0.500501);(125.0,0.1001);(128.0,0.1001);(129.0,0.4004);(130.0,0.1001);(131.0,3.503504);(132.0,0.3003);(133.0,2.002002);(134.0,0.4004);(135.0,4.404404);(136.0,0.500501);(137.0,0.600601);(140.0,3.703704);(141.0,0.2002);(143.0,0.2002);(145.0,0.800801);(146.0,0.2002);(147.0,3.603604);(148.0,0.800801);(149.0,4.704705);(150.0,0.900901);(151.0,4.404404);(152.0,0.500501);(153.0,0.1001);(159.0,0.1001);(161.0,3.103103);(162.0,0.800801);(163.0,6.306306);(164.0,1.101101);(165.0,0.600601);(166.0,0.500501);(175.0,0.900901);(176.0,0.3003);(177.0,22.922923);(178.0,4.104104);(179.0,100.0);(180.0,15.815816);(181.0,4.604605);(182.0,0.4004);(185.0,0.2002);(187.0,0.4004);(189.0,0.2002);(191.0,0.2002);(192.0,74.074074);(193.0,13.713714);(194.0,3.603604);(195.0,0.500501);(203.0,0.1001);(204.0,0.1001);(205.0,1.501502);(206.0,0.2002);(219.0,0.2002);(220.0,0.1001);(222.0,0.1001);(223.0,0.2002);(295.0,2.602603);(296.0,0.600601);(297.0,0.3003);(309.0,0.1001);(310.0,8.208208);(311.0,2.102102);(312.0,0.800801)
GC-MS	EI-B	positive	Not Available	View Spectrum	(17.0,3.66);(18.0,79.83);(28.0,29.02);(32.0,7.44);(39.0,1.0);(41.0,5.09);(42.0,2.1);(43.0,4.18);(44.0,3.21);(45.0,2.4);(51.0,2.16);(53.0,1.15);(55.0,2.61);(56.0,2.91);(57.0,2.01);(60.0,2.97);(61.0,2.08);(63.0,1.19);(65.0,2.26);(69.0,1.32);(73.0,1.65);(77.0,7.36);(78.0,1.7);(81.0,1.03);(82.0,1.02);(83.0,1.17);(91.0,3.77);(94.0,1.26);(95.0,1.18);(103.0,1.07);(107.0,99.99);(108.0,7.84);(119.0,2.54);(120.0,5.8);(121.0,1.87);(123.0,1.39);(138.0,7.98);(139.0,1.09);(166.0,33.08);(167.0,3.32)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,1.401401);(86.0,0.2002);(87.0,0.800801);(88.0,1.301301);(89.0,5.105105);(90.0,2.002002);(91.0,7.807808);(92.0,0.700701);(93.0,0.600601);(94.0,0.1001);(95.0,1.201201);(96.0,0.2002);(97.0,0.2002);(98.0,0.1001);(99.0,0.800801);(101.0,1.901902);(102.0,1.401401);(103.0,4.804805);(104.0,1.801802);(105.0,2.702703);(106.0,0.3003);(107.0,1.401401);(108.0,0.1001);(109.0,0.500501);(110.0,0.1001);(111.0,0.1001);(115.0,2.402402);(116.0,4.204204);(117.0,2.602603);(118.0,0.4004);(119.0,1.501502);(120.0,0.500501);(121.0,1.201201);(123.0,0.500501);(125.0,0.1001);(128.0,0.1001);(129.0,0.4004);(130.0,0.1001);(131.0,3.503504);(132.0,0.3003);(133.0,2.002002);(134.0,0.4004);(135.0,4.404404);(136.0,0.500501);(137.0,0.600601);(140.0,3.703704);(141.0,0.2002);(143.0,0.2002);(145.0,0.800801);(146.0,0.2002);(147.0,3.603604);(148.0,0.800801);(149.0,4.704705);(150.0,0.900901);(151.0,4.404404);(152.0,0.500501);(153.0,0.1001);(159.0,0.1001);(161.0,3.103103);(162.0,0.800801);(163.0,6.306306);(164.0,1.101101);(165.0,0.600601);(166.0,0.500501);(175.0,0.900901);(176.0,0.3003);(177.0,22.922923);(178.0,4.104104);(179.0,100.0);(180.0,15.815816);(181.0,4.604605);(182.0,0.4004);(185.0,0.2002);(187.0,0.4004);(189.0,0.2002);(191.0,0.2002);(192.0,74.074074);(193.0,13.713714);(194.0,3.603604);(195.0,0.500501);(203.0,0.1001);(204.0,0.1001);(205.0,1.501502);(206.0,0.2002);(219.0,0.2002);(220.0,0.1001);(222.0,0.1001);(223.0,0.2002);(295.0,2.602603);(296.0,0.600601);(297.0,0.3003);(309.0,0.1001);(310.0,8.208208);(311.0,2.102102);(312.0,0.800801)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.98927962,1.278925834);(44.99710422,5.122252893);(51.02292522,1.303337605);(59.01275342,1.250389096);(75.02292522,1.635579726);(77.00219012,1.166926191);(77.03857442,3.58355445);(79.01783932,1.411031212);(79.05422362,2.740767408);(81.03348852,1.01727257);(91.05422362,2.407117727);(93.06987282,1.887341478);(94.04131312,2.981913422);(95.04913772,1.229574674);(105.0334885,6.950886474);(106.0413131,4.172322279);(107.0491377,12.05985089);(108.0525356,0.9621647843);(109.0284026,1.122651253);(118.0413131,1.468263041);(119.0491377,3.3131746);(120.0569623,8.659923653);(121.0647869,6.721005714);(122.0726115,4.86101306);(135.0440518,0.9907994305);(137.059701,1.365261661);(138.0675256,0.9660965492);(148.0518764,4.677532742);(149.059701,4.115144956);(165.0546151,1.550006605);(166.0624397,7.027918018)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.03115062,1.560063094);(71.03115062,1.108636952);(73.01041552,1.606118385);(73.04679982,12.22773108);(74.04796012,1.046280928);(74.05462442,0.9000806252);(75.02606472,4.065505672);(75.06244902,0.8680925742);(89.04171392,4.1188951);(90.04953852,1.677191651);(91.05736312,1.437012489);(117.036628,1.559646137);(131.0522772,1.287196455);(163.0573631,1.080523485);(177.0730123,1.737443809);(179.0886615,7.564549083);(180.0908978,1.24965361);(193.1043107,5.209694855);(194.1066248,0.9205148061);(207.0835756,0.8969913904);(209.0992248,2.047441365);(221.0992248,4.126771547);(223.0784897,1.7235782);(236.0863143,0.7881898072);(237.0941389,2.790031824);(238.1019635,2.233245342);(239.1097881,1.615134373);(294.1101889,0.77894881);(295.1180135,5.106397575);(296.1199502,1.340728747);(310.1414873,0.7796199376)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(43.98927962,0.990256943);(44.99710422,3.966099014);(46.00492882,0.7157504939);(59.01275342,1.686055021);(94.04131312,2.308859819);(95.04913772,0.952044931);(96.05696232,0.6914670159);(104.0256639,0.7032621533);(105.0334885,8.50973271);(106.0413131,3.277057078);(107.0491377,16.07507151);(108.0525356,1.282509033);(109.0284026,0.869867862);(118.0413131,1.136858472);(119.0491377,3.66593393);(120.0569623,7.32921611);(121.0647869,7.701223363);(122.0681891,0.7029402469);(122.0726115,3.44266936);(135.0440518,0.7671641222);(137.059701,1.060223587);(138.0675256,0.7480369774);(148.0518764,2.508364517);(149.059701,1.427714448);(164.0467905,1.001252513);(165.0546151,1.056711962);(166.0624397,5.536919104)
LC-MS/MS	Quattro_QQQ	Positive	low	View Spectrum	(89.0,77.587);(90.0,23.613);(91.0,98.516);(93.0,10.014);(103.0,8.28);(105.0,24.225);(107.0,46.636);(117.0,52.257);(123.0,8.888);(133.0,17.36);(134.0,23.622);(135.0,67.183);(149.0,100.0);(167.0,28.564)
LC-MS/MS	Quattro_QQQ	Positive	med	View Spectrum	(73.0,50.78);(75.0,9.323);(77.0,51.668);(79.0,15.545);(85.0,19.063);(87.0,29.866);(89.0,100.0);(91.0,56.934);(93.0,13.678);(99.0,15.789);(103.0,49.206);(105.0,36.172);(107.0,40.827);(108.0,9.386);(117.0,21.989);(121.0,13.9);(134.0,14.485);(135.0,15.432)
LC-MS/MS	Quattro_QQQ	Positive	high	View Spectrum	(65.0,22.461);(73.0,72.201);(75.0,16.778);(77.0,100.0);(79.0,9.209);(85.0,21.36);(87.0,18.349);(88.0,10.849);(89.0,38.404);(90.0,28.43);(91.0,23.186);(98.0,9.792);(101.0,8.409);(103.0,12.122);(104.0,10.189);(105.0,15.289);(107.0,13.173)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(34.9,0.003003003);(58.9,0.013013013);(73.2,0.003003003);(83.1,0.002002002);(92.9,0.004004004);(97.2,0.002002002);(99.0,0.002002002);(101.1,0.001001001);(111.4,0.001001001);(121.2,0.02002002);(165.1,1.0);(183.0,0.001001001)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(34.9,0.03003003);(44.7,0.008008008);(58.8,0.2722722723);(72.8,0.029029029);(78.9,0.006006006);(93.1,0.3503503504);(96.9,0.019019019);(98.9,0.034034034);(119.0,0.048048048);(121.2,0.4554554555);(148.9,0.1581581582);(150.2,0.0610610611);(165.3,1.0)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(35.2,0.1291291291);(59.1,1.0);(73.0,0.0970970971);(75.2,0.2582582583);(92.2,0.1291291291);(92.9,0.3013013013);(119.0,0.2152152152);(120.9,0.1501501502);(148.8,0.3973973974);(150.1,0.3123123123);(165.1,0.1071071071)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(34.8,0.1711711712);(58.8,1.0);(73.2,0.0970970971);(75.1,0.9029029029);(78.7,0.0730730731);(92.2,0.2192192192);(93.3,0.3173173173);(120.0,0.0970970971);(135.4,0.0730730731);(148.9,0.1951951952)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(59.6,0.2282282282);(74.7,1.0);(92.4,0.1431431431)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(34.9,0.329625);(58.9,1.277297);(73.2,0.350227);(83.1,0.226617);(92.9,0.370828);(97.2,0.185414);(99.0,0.226617);(101.1,0.123609);(111.4,0.103008);(121.2,1.998352);(165.1,100.0);(183.0,0.123609)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(34.9,3.047619);(44.7,0.761905);(58.8,27.238095);(72.8,2.857143);(78.9,0.571429);(93.1,35.047619);(96.9,1.904762);(98.9,3.428571);(119.0,4.761905);(121.2,45.52381);(148.9,15.809524);(150.2,6.095238);(165.3,100.0)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(35.2,12.903226);(59.1,100.0);(73.0,9.677419);(75.2,25.806452);(92.2,12.903226);(92.9,30.107527);(119.0,21.505376);(120.9,15.053763);(148.8,39.784946);(150.1,31.182796);(165.1,10.752688)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(34.8,17.073171);(58.8,100.0);(73.2,9.756098);(75.1,90.243902);(78.7,7.317073);(92.2,21.95122);(93.3,31.707317);(120.0,9.756098);(135.4,7.317073);(148.9,19.512195)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(59.6,22.857143);(74.7,100.0);(92.4,14.285714)
LC-MS/MS	LC-ESI-UNKNOWN	Negative	high	View Spectrum	(59.6,0.22822823);(74.7,1.0);(92.4,0.14314314)
LC-MS/MS	LC-ESI-UNKNOWN	Negative	high	View Spectrum	(58.8,1.0);(73.2,0.0970971);(75.1,0.9029029);(78.7,0.07307307);(92.2,0.21921922);(93.3,0.31731732);(120.0,0.0970971);(135.4,0.07307307);(148.9,0.1951952)
LC-MS/MS	LC-ESI-UNKNOWN	Negative	medium	View Spectrum	(59.1,1.0);(73.0,0.0970971);(75.2,0.25825826);(92.2,0.12912913);(92.9,0.3013013);(119.0,0.21521522);(120.9,0.15015015);(148.8,0.3973974);(150.1,0.31231231);(165.1,0.10710711)
LC-MS/MS	LC-ESI-UNKNOWN	Negative	medium	View Spectrum	(58.8,0.27227227);(72.8,0.02902903);(78.9,0.00600601);(93.1,0.35035035);(96.9,0.01901902);(98.9,0.03403403);(119.0,0.04804805);(121.2,0.45545546);(148.9,0.15815816);(150.2,0.06106106);(165.3,1.0)
LC-MS/MS	LC-ESI-Q	Negative	medium	View Spectrum	(58.8,0.272);(72.8,0.029);(93.1,0.35);(96.9,0.019);(98.9,0.034);(119.0,0.048);(121.2,0.455);(148.9,0.158);(150.2,0.061);(165.3,1.0)
LC-MS/MS	LC-ESI-Q	Negative	medium	View Spectrum	(59.1,1.0);(73.0,0.097);(75.2,0.258);(92.2,0.129);(92.9,0.301);(119.0,0.215);(120.9,0.151);(148.8,0.398);(150.1,0.312);(165.1,0.108)
LC-MS/MS	LC-ESI-Q	Negative	high	View Spectrum	(58.8,1.0);(73.2,0.098);(75.1,0.902);(78.7,0.073);(92.2,0.22);(93.3,0.317);(120.0,0.098);(135.4,0.073);(148.9,0.195)
LC-MS/MS	LC-ESI-Q	Negative	high	View Spectrum	(59.6,0.229);(74.7,1.0);(92.4,0.143)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(27.0234751,0.0957841481);(43.01838972,0.2283478228);(44.99765427,0.0974386345);(55.01838972,0.4370977237);(61.0289544,0.3437785802);(71.01330434,0.3592729276);(73.0289544,0.9233996023);(79.01838972,0.0669511347);(81.03403978,0.1076019374);(83.04968984,0.0923567833);(87.04460446,0.0804039191);(95.01330434,0.0611821817);(95.04968984,0.72731355);(97.0289544,0.0594542748);(103.0547752,0.1255578878);(107.0496898,7.166778749);(119.0496898,1.126782116);(121.0289544,0.0796465521);(121.0653399,9.453199047);(123.0446045,0.0749397213);(123.08099,0.9484831401);(125.0602545,0.0665171807);(131.0496898,4.81194881);(133.0289544,0.0655760297);(135.0446045,0.136487877);(137.0602545,0.2141597008);(139.0395191,0.0884532568);(141.0551691,0.0674688588);(149.0602545,30.17772921);(151.0395191,0.1535261021);(167.0708192,41.56236254)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(27.0234751,0.5256020968);(43.01838972,0.9261142135);(55.01838972,1.358223055);(61.0289544,0.7076380052);(65.03912516,0.2277861529);(71.01330434,1.073320829);(73.0289544,2.350318826);(77.03912516,0.492104072);(79.01838972,0.2982516754);(79.05477522,0.9178725128);(81.03403978,0.333871809);(83.04968984,0.2335210412);(89.03912516,0.4358119395);(91.05477522,0.6016534468);(95.04968984,1.523567429);(103.0547752,1.165044505);(105.0340398,0.3304026304);(105.0704253,0.2544104653);(107.0496898,14.00103657);(111.0446045,0.3303097613);(117.0340398,0.4241767123);(119.0496898,2.079259414);(121.0289544,0.5127249884);(121.0653399,27.11785291);(123.0446045,0.5793170626);(123.08099,2.314742214);(125.0602545,0.5883553959);(131.0496898,6.331413663);(137.0602545,0.5360419197);(149.0602545,17.86812035);(167.0708192,13.56113433)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(27.0234751,4.826748536);(29.03912516,0.7171044786);(41.03912516,0.555770873);(43.01838972,1.977002933);(44.99765427,0.6035992566);(51.0234751,5.018575769);(53.03912516,3.078208896);(55.01838972,2.020395461);(61.0289544,0.7007535491);(65.03912516,1.804032709);(67.05477522,0.5927580222);(71.01330434,1.655589489);(73.0289544,1.1951194);(77.03912516,12.16695505);(79.01838972,3.063101935);(79.05477522,3.429966522);(81.03403978,2.835355235);(89.03912516,3.859563566);(91.05477522,6.730425784);(93.07042529,1.666616333);(95.01330434,0.8849731992);(95.04968984,2.081503962);(103.0547752,5.547508985);(105.0340398,0.570079018);(105.0704253,1.39228258);(107.0496898,16.89983191);(119.0496898,3.81039061);(121.0653399,7.091244005);(123.08099,1.185860073);(131.0496898,1.010613544);(149.0602545,1.028068311)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(17.00273965,0.2342874311);(29.00273965,0.0079417232);(41.00273965,0.1511579245);(44.99765427,0.1612068053);(47.01330434,0.0216171661);(59.01330434,2.288793097);(67.01838972,0.0419157032);(71.01330434,0.0216217811);(79.05477522,0.0074464793);(91.05477522,0.0109852795);(93.03403978,0.1592389909);(95.04968984,0.0088505677);(97.0289544,0.0238444274);(103.0547752,0.3058451371);(105.0340398,0.1397477907);(107.0133043,0.0097882806);(111.0446045,0.0186583699);(117.0340398,0.1521043468);(119.0133043,0.0060563704);(119.0496898,0.8238753059);(121.0289544,0.0137075651);(121.0653399,13.01339228);(123.0446045,0.0337272929);(129.0340398,0.0521025156);(133.0289544,0.072059408);(135.0446045,0.1431957897);(137.023869,0.0104728017);(139.0395191,0.0716092951);(147.0446045,4.409323745);(149.023869,0.0643319138);(165.0551691,77.52109441)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(15.0234751,0.1905902341);(17.00273965,0.3634958338);(41.00273965,0.7722950166);(44.99765427,1.182607565);(47.01330434,0.0785826488);(59.01330434,10.56791766);(71.01330434,0.0841303634);(75.0234751,0.0732681555);(79.05477522,0.1826564968);(89.03912516,0.0803681238);(91.05477522,0.2017445109);(93.03403978,0.4809570087);(97.0289544,0.098237144);(103.0547752,1.359394273);(105.0340398,1.528458221);(107.0133043,0.1009616723);(111.0446045,0.1058208143);(117.0340398,1.141519338);(119.0133043,0.1305063804);(119.0496898,2.966587415);(121.0289544,0.210827875);(121.0653399,23.25357069);(123.0446045,0.3584185639);(129.0340398,0.4158951068);(133.0289544,0.5927786794);(135.0446045,0.351755624);(137.023869,0.1195399688);(139.0395191,0.2243638816);(147.0446045,7.128861115);(149.023869,0.4405036617);(165.0551691,45.21338596)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(15.0234751,0.4576375326);(29.00273965,0.5890839203);(41.00273965,16.51444926);(44.99765427,5.34744867);(53.00273965,0.4181260936);(59.01330434,33.32921401);(67.01838972,0.3148665889);(68.99765427,0.6755664553);(71.01330434,0.4083836927);(77.03912516,0.2797739192);(79.05477522,0.5847306255);(89.03912516,0.7427656819);(91.05477522,1.1743754);(93.03403978,3.9374963);(97.0289544,0.4950057962);(101.0391252,0.8527057668);(103.0547752,2.813343462);(105.0340398,3.395478508);(117.0340398,3.055711712);(119.0133043,0.3887405588);(119.0496898,4.256501696);(121.0289544,0.485313237);(121.0653399,7.785297273);(123.0446045,0.5145754152);(129.0340398,1.064145507);(133.0289544,0.8743463448);(135.0446045,0.4794741659);(139.0395191,0.5344176514);(147.0446045,5.846334983);(149.023869,0.4236620426);(165.0551691,1.961027726)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(41.00329,24.65);(59.01385,60.24);(121.06589,30.99);(121.06589,30.99);(121.06589,30.99);(121.06589,30.99);(165.05572,100.0);(165.05572,100.0);(165.05572,100.0);(165.05572,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(41.00329,34.83);(59.01385,51.74);(93.03459,19.8);(93.03459,19.8);(93.03459,19.8);(93.03459,19.8);(121.06589,100.0);(121.06589,100.0);(121.06589,100.0);(121.06589,100.0);(165.05572,12.42);(165.05572,12.42);(165.05572,12.42);(165.05572,12.42)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00329,65.8);(65.03967,8.97);(93.03459,100.0);(93.03459,100.0);(93.03459,100.0);(93.03459,100.0);(117.03459,14.83);(117.03459,14.83);(117.03459,14.83);(119.05024,47.21);(119.05024,47.21);(119.05024,47.21);(119.05024,47.21)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(105.03349,23.76);(105.03349,23.76);(105.03349,23.76);(107.04914,92.91);(107.04914,92.91);(107.04914,92.91);(121.06479,83.39);(121.06479,83.39);(121.06479,83.39);(121.06479,83.39);(149.05971,100.0);(149.05971,100.0);(149.05971,100.0);(149.05971,100.0);(149.05971,100.0);(167.07027,30.58);(167.07027,30.58);(167.07027,30.58);(167.07027,30.58)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(77.03858,11.71);(79.05423,20.31);(79.05423,20.31);(95.04914,7.25);(95.04914,7.25);(95.04914,7.25);(95.04914,7.25);(105.03349,7.16);(105.03349,7.16);(105.03349,7.16);(107.04914,100.0);(107.04914,100.0);(107.04914,100.0);(121.06479,44.86);(121.06479,44.86);(121.06479,44.86);(121.06479,44.86);(149.05971,7.52);(149.05971,7.52);(149.05971,7.52);(149.05971,7.52);(149.05971,7.52)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(51.02293,12.7);(53.03858,20.98);(65.03858,44.26);(65.03858,44.26);(67.05423,11.94);(77.03858,100.0);(79.05423,85.42);(79.05423,85.42);(95.04914,11.2);(95.04914,11.2);(95.04914,11.2);(95.04914,11.2);(103.05423,12.3);(105.03349,18.14);(105.03349,18.14);(105.03349,18.14);(107.04914,53.5);(107.04914,53.5);(107.04914,53.5);(121.06479,25.38);(121.06479,25.38);(121.06479,25.38);(121.06479,25.38)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food Phytochemical	Food Source	Food Source Group
Caffeic acid	American cranberry	Fruit, Berries	Publications	Show
Caffeic acid	Apple	Fruit, Pomes	Publications	Show
Caffeic acid	Apple juice	Beverages, Non-alcoholic	Publications	Show
Caffeic acid	Beer	Beverages, Alcoholic	Publications	Show
Caffeic acid	Blackberry	Fruit, Berries	Publications	Show
Caffeic acid	Blueberry	Fruit, Berries	Publications	Show
Caffeic acid	Broccoli	Vegetables, Cabbages	Publications	Show
Caffeic acid	Carrot	Vegetables, Root vegetables	Publications	Show
Caffeic acid	Cider	Beverages, Alcoholic	Publications	Show
Caffeic acid	Coffee	Coffee and coffee products	Publications	Show
Caffeic acid	Common wheat	Cereals and cereal products	Publications	Show
Caffeic acid	Eggplant	Vegetables, Fruit vegetables	Publications	Show
Caffeic acid	European cranberry	Fruit, Berries	Publications	Show
Caffeic acid	European plum	Fruit, Drupes	Publications	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
Caffeic acid	Pear	Fruit, Pomes	Publications	Show
Caffeic acid	Strawberry	Fruit, Berries	Publications	Show
Caffeic acid	Sweet cherry	Fruit, Drupes	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
Caffeic acid	4-Hydroxyphenylpropionic acid	rat	plasma, urine	Not Available	Not Available	Not Available	Not Available	C₉H₁₀O₃	166.062994182		Publications
Orange flavanones	4-Hydroxyphenylpropionic acid	human	plasma	gut microbiota metabolite	5h-8h	20-50 nmol/L	Not Available	C₉H₁₀O₃	166.062994182	Detailed Intervention Studies	Publications
Coffee Chlorogenic acids	4-Hydroxyphenylpropionic acid	human	urine	gut microbiota metabolite	Not Available	Not Available	<1%	C₉H₁₀O₃	166.062994182	Detailed Intervention Studies	Publications
Yerba mate Chlorogenic acids	4-Hydroxyphenylpropionic acid	human	urine	gut microbiota metabolite	Not Available	Not Available	<1%	C₉H₁₀O₃	166.062994182	Detailed Intervention Studies	Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for 4-Hydroxyphenylpropionic acid