PhytoHub: Showing entry for Phloretic acid

Phloretic acid

Identification

PhytoHub ID

PHUB000605

Name

Phloretic acid

Systematic Name

3-(4'-hydroxyphenyl)propanoic acid

Synonyms

3-(4-Hydroxyphenyl)propanoic acid
3-(4'-Hydroxyphenyl)propionic acid
4-Hydroxy-dihydrocinnamic acid
4-Hydroxyphenylpropionic acid
Dihydro-p-coumaric acid
m-hydroxy-dihydrocinnamic acid
m-hydroxy-hydrocinnamic acid
p-Hydroxyphenylpropanoate

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

ChEBI: 32980
ChEBI: 16331
PeakForestCompound: 000469

Taxonomy as Food Phytochemical

Family: Polyphenols
Class: Phenolic acids
Sub-class: Hydroxybenzoic acids

Taxonomy as Metabolite

Metabolite Family: (Poly)phenol metabolites
Metabolite Class: Phenolic acid metabolites
Metabolite Sub-class: Phenylpropanoic acids

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Naringenin	Polyphenols	Flavonoids	Flavanones	Show Food Phytochemical
Naringin	Polyphenols	Flavonoids	Flavanones	Show Food Phytochemical
Coumaric acid (p-)	Polyphenols	Phenolic acids	Hydroxycinnamic acids	Show Food Phytochemical
Ferulic acid	Polyphenols	Phenolic acids	Hydroxycinnamic acids	Show Food Phytochemical
Quercetin	Polyphenols	Flavonoids	Flavonols	Show Food Phytochemical
Caffeic acid	Polyphenols	Phenolic acids	Hydroxycinnamic acids	Show Food Phytochemical
Black tea Flavan-3-ols	Polyphenols	Flavonoids	Flavan-3-ols	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

	Name	Group
	Olive, black	Fruit, Drupes	Publications	Show
	Olive, green	Fruit, Drupes	Publications	Show

Food Sources of its Food Phytochemical(s)

Food Phytochemical	Food Source	Food Source Group
Quercetin	Acerola	Fruit, Tropical fruits	Publications	Show
Coumaric acid (p-)	American cranberry	Fruit, Berries	Publications	Show
Ferulic acid	American cranberry	Fruit, Berries	Publications	Show
Quercetin	American cranberry	Fruit, Berries	Publications	Show
Caffeic acid	American cranberry	Fruit, Berries	Publications	Show
Quercetin	Angelica	Herbs and Spices	Publications	Show
Coumaric acid (p-)	Apple	Fruit, Pomes	Publications	Show
Quercetin	Apple	Fruit, Pomes	Publications	Show
Caffeic acid	Apple	Fruit, Pomes	Publications	Show
Coumaric acid (p-)	Apple cider	Beverages, Alcoholic	Publications	Show
Coumaric acid (p-)	Apple juice	Beverages, Non-alcoholic	Publications	Show
Ferulic acid	Apple juice	Beverages, Non-alcoholic	Publications	Show
Quercetin	Apple juice	Beverages, Non-alcoholic	Publications	Show
Caffeic acid	Apple juice	Beverages, Non-alcoholic	Publications	Show
Coumaric acid (p-)	Beer	Beverages, Alcoholic	Publications	Show
Ferulic acid	Beer	Beverages, Alcoholic	Publications	Show
Caffeic acid	Beer	Beverages, Alcoholic	Publications	Show
Ferulic acid	Bilberry	Fruit, Berries	Publications	Show
Ferulic acid	Black mulberry	Fruit, Berries	Publications	Show
Quercetin	Black tea	Teas and herbal teas	Publications	Show
Coumaric acid (p-)	Blackberry	Fruit, Berries	Publications	Show
Ferulic acid	Blackberry	Fruit, Berries	Publications	Show
Quercetin	Blackberry	Fruit, Berries	Publications	Show
Caffeic acid	Blackberry	Fruit, Berries	Publications	Show
Ferulic acid	Blueberry	Fruit, Berries	Publications	Show
Caffeic acid	Blueberry	Fruit, Berries	Publications	Show
Ferulic acid	Broccoli	Vegetables, Cabbages	Publications	Show
Quercetin	Broccoli	Vegetables, Cabbages	Publications	Show
Caffeic acid	Broccoli	Vegetables, Cabbages	Publications	Show
Caffeic acid	Carrot	Vegetables, Root vegetables	Publications	Show
Naringenin	Cherry tomato	Vegetables, Fruit vegetables	Publications	Show
Quercetin	Cherry tomato	Vegetables, Fruit vegetables	Publications	Show
Caffeic acid	Cider	Beverages, Alcoholic	Publications	Show
Ferulic acid	Cocoa bean	Cocoa and cocoa products	Publications	Show
Coumaric acid (p-)	Coffee	Coffee and coffee products	Publications	Show
Ferulic acid	Coffee	Coffee and coffee products	Publications	Show
Caffeic acid	Coffee	Coffee and coffee products	Publications	Show
Ferulic acid	Common bean	Pulses and beans	Publications	Show
Ferulic acid	Common walnut	Nuts	Publications	Show
Ferulic acid	Common wheat	Cereals and cereal products	Publications	Show
Caffeic acid	Common wheat	Cereals and cereal products	Publications	Show
Ferulic acid	Corn	Cereals and cereal products	Publications	Show
Ferulic acid	Date	Fruit, Other fruits	Publications	Show
Ferulic acid	Eggplant	Vegetables, Fruit vegetables	Publications	Show
Caffeic acid	Eggplant	Vegetables, Fruit vegetables	Publications	Show
Coumaric acid (p-)	European cranberry	Fruit, Berries	Publications	Show
Ferulic acid	European cranberry	Fruit, Berries	Publications	Show
Quercetin	European cranberry	Fruit, Berries	Publications	Show
Caffeic acid	European cranberry	Fruit, Berries	Publications	Show
Caffeic acid	European plum	Fruit, Drupes	Publications	Show
Ferulic acid	Fennel	Herbs and Spices	Publications	Show
Naringenin	Grapefruit	Fruit, Citrus	Publications	Show
Naringin	Grapefruit	Fruit, Citrus	Publications	Show
Ferulic acid	Grapefruit	Fruit, Citrus	Publications	Show
Naringenin	Grapefruit juice	Beverages, Non-alcoholic	Publications	Show
Naringin	Grapefruit juice	Beverages, Non-alcoholic	Publications	Show
Quercetin	Green tea	Teas and herbal teas	Publications	Show
Ferulic acid	Hard wheat	Cereals and cereal products	Publications	Show
Naringin	Lemon	Fruit, Citrus	Publications	Show
Quercetin	Lettuce	Vegetables, Leaf vegetables	Publications	Show
Naringin	Lime	Fruit, Citrus	Publications	Show
Caffeic acid	Mate	Teas and herbal teas	Publications	Show
Coumaric acid (p-)	Olive, black	Fruit, Drupes	Publications	Show
Ferulic acid	Olive, black	Fruit, Drupes	Publications	Show
Caffeic acid	Olive, black	Fruit, Drupes	Publications	Show
Coumaric acid (p-)	Olive, green	Fruit, Drupes	Publications	Show
Ferulic acid	Olive, green	Fruit, Drupes	Publications	Show
Caffeic acid	Olive, green	Fruit, Drupes	Publications	Show
Quercetin	Onion	Vegetables, Onion-family	Publications	Show
Coumaric acid (p-)	Orange juice	Beverages, Non-alcoholic	Publications	Show
Ferulic acid	Orange juice	Beverages, Non-alcoholic	Publications	Show
Quercetin	Orange juice	Beverages, Non-alcoholic	Publications	Show
Quercetin	Parsnip	Vegetables, Root vegetables	Publications	Show
Coumaric acid (p-)	Peanut	Nuts	Publications	Show
Caffeic acid	Pear	Fruit, Pomes	Publications	Show
Ferulic acid	Rapeseed	Oilseed crops	Publications	Show
Ferulic acid	Red raspberry	Fruit, Berries	Publications	Show
Ferulic acid	Rice	Cereals and cereal products	Publications	Show
Ferulic acid	Rosemary	Herbs and Spices	Publications	Show
Ferulic acid	Rye bread	Cereals and cereal products	Publications	Show
Naringin	Sour orange	Fruit, Citrus	Publications	Show
Ferulic acid	Spinach	Vegetables, Leaf vegetables	Publications	Show
Coumaric acid (p-)	Strawberry	Fruit, Berries	Publications	Show
Ferulic acid	Strawberry	Fruit, Berries	Publications	Show
Caffeic acid	Strawberry	Fruit, Berries	Publications	Show
Caffeic acid	Sweet cherry	Fruit, Drupes	Publications	Show
Naringenin	Sweet orange	Fruit, Citrus	Publications	Show
Naringin	Sweet orange	Fruit, Citrus	Publications	Show
Ferulic acid	Sweet orange	Fruit, Citrus	Publications	Show
Ferulic acid	Tarragon	Herbs and Spices	Publications	Show
Naringenin	Tomato	Vegetables, Fruit vegetables	Publications	Show
Coumaric acid (p-)	Tomato	Vegetables, Fruit vegetables	Publications	Show
Ferulic acid	Tomato	Vegetables, Fruit vegetables	Publications	Show
Quercetin	Tomato	Vegetables, Fruit vegetables	Publications	Show
Caffeic acid	Tomato	Vegetables, Fruit vegetables	Publications	Show
Coumaric acid (p-)	Wheat bread	Cereals and cereal products	Publications	Show
Ferulic acid	White wine	Beverages, Alcoholic	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
Naringenin	Phloretic acid	in vitro (pig) rat	urine (major)	host-gut microbiota co-metabolite	Not Available	Not Available	Not Available	C₉H₁₀O₃	166.062994182		Publications
Naringin	Phloretic acid	human	plasma	host metabolism	Not Available	Not Available	Not Available	C₉H₁₀O₃	166.062994182		Publications
Coumaric acid (p-)	Phloretic acid	human	urine	host metabolism	Not Available	Not Available	Not Available	C₉H₁₀O₃	166.062994182		Publications
Ferulic acid	Phloretic acid	human	urine	host metabolism	Not Available	Not Available	Not Available	C₉H₁₀O₃	166.062994182
Quercetin	Phloretic acid	human	urine	host metabolism	Not Available	Not Available	Not Available	C₉H₁₀O₃	166.062994182		Publications
Caffeic acid	Phloretic acid	human	Not Available	gut microbiota metabolite	Not Available	Not Available	Not Available	C₉H₁₀O₃	166.062994182		Publications
Black tea Flavan-3-ols	Phloretic acid	human	urine	gut microbiota metabolite	Not Available	Not Available	10-30%	C₉H₁₀O₃	166.062994182	Detailed Intervention Studies	Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for Phloretic acid