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

3-(3'-Hydroxyphenyl)propionic acid

Identification

PhytoHub ID

PHUB001047

Name

3-(3'-Hydroxyphenyl)propionic acid

Systematic Name

3-(3'-Hydroxyphenyl)propanoic acid

Synonyms

3-(3-Hydroxyphenyl)propanoic acid
3-(3-hydroxyphenyl)propionic acid
3-hydroxy-dihydrocinnamic acid
3-hydroxyphenylpropionic acid
3'-Hydroxy-dihydrocinnamic acid
m-Hydroxy-dihydrocinnamic acid

CAS Number

621-54-5

Average Mass

166.176

Monoisotopic Mass

166.062994182

Chemical Formula

C₉H₁₀O₃

IUPAC Name

3-(3-hydroxyphenyl)propanoic acid

InChI Key

QVWAEZJXDYOKEH-UHFFFAOYSA-N

InChI Identifier

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

SMILES

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

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 2.80e+00 g/l
LogS (ALOGPS): -1.77
LogP (ALOGPS): 1.14
Hydrogen Acceptors: 3
Hydrogen Donors: 2
Rotatable Bond Count: 3
Polar Surface Area: 57.53
Refractivity: 43.9475
Polarizability: 16.91543079087822
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -5.964060407587342
pKa (strongest acidic): 4.214566239011227
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

External Links

ChEBI: 1427
PubChem: 91
Chemistry Dashboard: DTXSID00211154
MetaboLights: MTBLC1427
Phenol-Explorer: 961
FooDB (Compounds): FDB021993
PeakForestCompound: 000760

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
Procyanidin dimer A2	Polyphenols	Flavonoids	Flavan-3-ols	Show Food Phytochemical
Procyanidin dimer B2	Polyphenols	Flavonoids	Flavan-3-ols	Show Food Phytochemical
Hesperetin	Polyphenols	Flavonoids	Flavanones	Show Food Phytochemical
Caffeic acid	Polyphenols	Phenolic acids	Hydroxycinnamic acids	Show Food Phytochemical
Caftaric acid	Polyphenols	Phenolic acids	Hydroxycinnamic acids	Show Food Phytochemical
5-O-Caffeoylquinic acid	Polyphenols	Phenolic acids	Hydroxycinnamic acids	Show Food Phytochemical
Dihydrocaffeic acid	Polyphenols	Phenolic acids	Phenolic acids subclass not specified	Show Food Phytochemical
Ferulic acid	Polyphenols	Phenolic acids	Hydroxycinnamic acids	Show Food Phytochemical
Rosmarinic acid	Polyphenols	Phenolic acids	Hydroxycinnamic acids	Show Food Phytochemical
Orange flavanones	Polyphenols	Flavonoids	Flavanones	Show Food Phytochemical
Cocoa Flavan-3-ols	Polyphenols	Flavonoids	Flavan-3-ols	Show Food Phytochemical
Coffee 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", "1-hydroxy-4-unsubstituted benzenoids", "Benzene and substituted derivatives", "Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides"]
External Descriptor Annotations: ["monocarboxylic acid"]
Substituent Names: ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-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	(65.0,1.71);(77.0,8.97);(78.0,1.12);(79.0,1.95);(91.0,8.12);(92.0,1.8);(93.0,3.1);(94.0,3.01);(95.0,1.15);(103.0,5.01);(107.0,37.27);(108.0,2.79);(119.0,1.91);(120.0,51.25);(121.0,45.87);(122.0,4.12);(147.0,1.17);(148.0,1.62);(149.0,3.48);(166.0,99.99);(167.0,10.78);(168.0,1.22)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,1.101101);(89.0,6.906907);(90.0,2.702703);(91.0,11.711712);(92.0,1.201201);(93.0,0.600601);(95.0,2.502503);(99.0,0.2002);(101.0,0.700701);(102.0,1.701702);(103.0,8.208208);(104.0,2.202202);(105.0,15.315315);(106.0,0.800801);(107.0,0.900901);(109.0,0.4004);(115.0,4.904905);(116.0,1.301301);(117.0,2.402402);(118.0,0.1001);(119.0,1.701702);(120.0,1.001001);(121.0,1.701702);(123.0,0.1001);(128.0,0.4004);(129.0,1.401401);(131.0,4.204204);(132.0,0.2002);(133.0,4.204204);(134.0,0.3003);(135.0,7.407407);(136.0,0.700701);(137.0,0.4004);(140.0,5.005005);(141.0,0.4004);(145.0,1.101101);(147.0,9.409409);(148.0,1.501502);(149.0,10.510511);(150.0,1.301301);(151.0,6.306306);(152.0,0.2002);(159.0,0.1001);(161.0,6.106106);(162.0,0.500501);(163.0,4.504505);(164.0,1.901902);(165.0,1.001001);(166.0,1.801802);(167.0,0.2002);(171.0,0.3003);(175.0,2.602603);(176.0,0.1001);(177.0,42.342342);(178.0,7.207207);(179.0,10.01001);(180.0,1.501502);(181.0,0.600601);(185.0,1.501502);(187.0,2.802803);(189.0,0.900901);(191.0,0.1001);(192.0,87.087087);(193.0,26.426426);(194.0,5.705706);(195.0,0.900901);(203.0,2.102102);(204.0,0.600601);(205.0,100.0);(206.0,15.015015);(207.0,4.204204);(208.0,0.1001);(209.0,0.3003);(220.0,0.900901);(221.0,0.4004);(224.0,0.1001);(237.0,0.1001);(279.0,0.2002);(295.0,0.2002);(310.0,12.912913);(311.0,3.403403);(312.0,1.001001)
GC-MS	EI-B	positive	Not Available	View Spectrum	(65.0,1.71);(77.0,8.97);(78.0,1.12);(79.0,1.95);(91.0,8.12);(92.0,1.8);(93.0,3.1);(94.0,3.01);(95.0,1.15);(103.0,5.01);(107.0,37.27);(108.0,2.79);(119.0,1.91);(120.0,51.25);(121.0,45.87);(122.0,4.12);(147.0,1.17);(148.0,1.62);(149.0,3.48);(166.0,99.99);(167.0,10.78);(168.0,1.22)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,1.101101);(89.0,6.906907);(90.0,2.702703);(91.0,11.711712);(92.0,1.201201);(93.0,0.600601);(95.0,2.502503);(99.0,0.2002);(101.0,0.700701);(102.0,1.701702);(103.0,8.208208);(104.0,2.202202);(105.0,15.315315);(106.0,0.800801);(107.0,0.900901);(109.0,0.4004);(115.0,4.904905);(116.0,1.301301);(117.0,2.402402);(118.0,0.1001);(119.0,1.701702);(120.0,1.001001);(121.0,1.701702);(123.0,0.1001);(128.0,0.4004);(129.0,1.401401);(131.0,4.204204);(132.0,0.2002);(133.0,4.204204);(134.0,0.3003);(135.0,7.407407);(136.0,0.700701);(137.0,0.4004);(140.0,5.005005);(141.0,0.4004);(145.0,1.101101);(147.0,9.409409);(148.0,1.501502);(149.0,10.510511);(150.0,1.301301);(151.0,6.306306);(152.0,0.2002);(159.0,0.1001);(161.0,6.106106);(162.0,0.500501);(163.0,4.504505);(164.0,1.901902);(165.0,1.001001);(166.0,1.801802);(167.0,0.2002);(171.0,0.3003);(175.0,2.602603);(176.0,0.1001);(177.0,42.342342);(178.0,7.207207);(179.0,10.01001);(180.0,1.501502);(181.0,0.600601);(185.0,1.501502);(187.0,2.802803);(189.0,0.900901);(191.0,0.1001);(192.0,87.087087);(193.0,26.426426);(194.0,5.705706);(195.0,0.900901);(203.0,2.102102);(204.0,0.600601);(205.0,100.0);(206.0,15.015015);(207.0,4.204204);(208.0,0.1001);(209.0,0.3003);(220.0,0.900901);(221.0,0.4004);(224.0,0.1001);(237.0,0.1001);(279.0,0.2002);(295.0,0.2002);(310.0,12.912913);(311.0,3.403403);(312.0,1.001001)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(39.02292522,1.443947566);(43.98927962,1.436823088);(44.99710422,5.754650522);(46.00492882,1.038525246);(49.00727602,1.365402885);(59.01275342,1.435353049);(65.03857442,1.155172954);(79.05422362,2.702918061);(91.05422362,1.482531662);(93.06987282,1.046320883);(94.04131312,3.350062949);(95.04913772,1.381378992);(96.05696232,1.003290894);(97.06478692,0.9497464186);(106.0413131,4.687440679);(107.0491377,15.8334924);(108.0525356,1.263235254);(109.0284026,1.612269844);(118.0413131,1.649536025);(119.0491377,3.094508491);(120.0569623,9.890969028);(121.0603598,0.9013285662);(121.0647869,6.950275746);(122.0726115,5.461157801);(135.0440518,0.893390069);(137.059701,1.725560794);(148.0518764,4.052349901);(149.059701,4.092705244);(151.0389659,1.670944613);(165.0546151,2.283282462);(166.0624397,8.391427913)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.03115062,1.619360145);(71.03115062,1.107743598);(73.01041552,1.663978208);(73.04679982,12.34644338);(74.04796012,1.056438692);(74.05462442,0.8993215855);(75.02606472,4.203784416);(75.06244902,0.8673930539);(89.04171392,4.115561233);(90.04953852,1.675748263);(91.05736312,1.435854525);(117.036628,1.558311467);(131.0522772,1.286159215);(163.0573631,1.123225889);(177.0730123,1.817385324);(179.0886615,7.653959913);(180.0908978,1.264424162);(193.1043107,5.259275579);(194.1066248,0.9292753557);(209.0992248,1.482451654);(221.0992248,4.149031229);(222.1016046,0.7811027321);(223.0784897,1.786395703);(236.0863143,0.7875546735);(237.0941389,2.78778358);(238.1019635,2.231400297);(239.1097881,1.613832876);(294.1101889,0.7783211229);(295.1180135,5.598172161);(296.1199502,1.469848408);(310.1414873,0.7784724394)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(39.02292522,0.5800211773);(43.98927962,1.060776487);(44.99710422,4.248538329);(46.00492882,0.7667215057);(59.01275342,1.811258611);(94.04131312,2.47328153);(95.04913772,1.019843268);(96.05696232,0.7407087191);(97.06478692,0.7011779511);(106.0413131,3.538891259);(107.0491377,17.2782539);(108.0525356,1.378501905);(109.0284026,1.190305164);(118.0413131,1.217818007);(119.0491377,3.973785282);(120.0569623,7.882733692);(121.0603598,0.718325276);(121.0647869,8.243587227);(122.0681891,0.7524452892);(122.0726115,3.691813206);(135.0440518,0.6595712349);(137.059701,1.273945506);(148.0518764,2.863160512);(149.059701,1.630011857);(151.0389659,1.23362352);(164.0467905,1.484599135);(165.0546151,1.131963993);(166.0624397,6.207455936);(167.0658469,0.6416658717)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,1.047161438);(57.01550142,1.369003469);(59.03115062,1.288103661);(71.03115062,1.458722927);(72.03897522,0.8291167555);(73.01041552,1.300402108);(73.04679982,11.56592362);(74.04796012,0.9896525537);(74.05462442,1.200864099);(75.02606472,3.951077681);(75.06244902,1.142219315);(89.04171392,5.426826995);(90.04953852,2.251898298);(91.05736312,1.890793067);(94.04131312,0.8715181109);(106.0413131,1.041782103);(107.0491377,7.67542958);(117.036628,2.833267103);(119.0491377,1.441144942);(120.0569623,1.771645257);(121.0647869,7.778891306);(122.0726115,0.8469849039);(123.0804361,1.58595503);(131.0522772,1.343336859);(149.059701,5.546900042);(165.0546151,2.188102862);(166.0624397,1.159390437);(167.0702643,0.7663384911);(223.0784897,3.32591927);(237.0941389,0.7971226723);(238.1019635,1.441752604)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,3.021425075);(71.03115062,0.8752075927);(73.04679982,10.00193442);(74.04796012,0.8558278846);(107.0491377,3.222966646);(109.0284026,1.129009198);(121.0647869,0.8743670133);(125.059701,0.8110266112);(135.0440518,0.995541642);(137.059701,1.928775367);(149.059701,0.7937430714);(151.0573631,0.8752413975);(163.0573631,1.643015407);(165.0546151,3.148226477);(165.0730123,1.214272258);(166.0624397,2.223687784);(167.0702643,1.684336617);(177.0730123,2.100975363);(178.0808369,0.9097604527);(179.0886615,6.10010072);(180.0908978,1.007728657);(191.0886615,0.984958776);(192.0964861,1.376469581);(193.1043107,1.956823966);(205.0679264,1.068457997);(221.0992248,2.204740829);(222.0706651,1.108794321);(223.0784897,5.00812577);(224.0808051,0.8871514945);(237.0941389,0.8499899361);(238.1019635,1.616742882)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(55.05422362,0.9476269599);(57.01550142,1.100240364);(57.06987282,1.956270918);(59.03115062,2.983925595);(59.08552202,0.6957639416);(61.04679982,0.7154795832);(73.01041552,2.558236165);(75.02606472,9.095342797);(76.03388932,0.7558269173);(77.04171392,2.3561812);(103.0209788,1.595414056);(107.0491377,5.29047309);(115.0937474,1.224835287);(117.0730123,1.763259736);(119.0491377,1.063088927);(120.0569623,0.9203096415);(121.0647869,6.664350809);(122.0726115,0.9289791676);(123.0804361,1.561338063);(131.0886615,1.9020228);(149.059701,6.261975178);(165.0546151,2.746876134);(166.0624397,1.063433341);(167.0702643,2.559916604);(209.0628405,0.9247252212);(222.0706651,0.7042670043);(223.0784897,4.165444773);(224.0808051,0.7378769475);(224.0863143,1.471871591);(225.0941389,0.8691096616);(265.1254373,1.338086199)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(41.03857442,0.8520957683);(44.99710422,3.840275463);(47.01275342,1.413286379);(55.05422362,1.007155196);(57.06987282,2.10855719);(59.03115062,1.79324444);(75.02606472,1.487264907);(107.0491377,1.085394503);(109.0284026,1.108189815);(115.0937474,0.8610281403);(123.0440518,0.8240101197);(125.059701,0.8517996516);(135.0440518,0.8414058759);(137.059701,1.544761095);(149.059701,1.02604121);(151.0573631,1.334415234);(163.0573631,2.687795255);(165.0546151,4.756877036);(165.0730123,2.751965733);(166.0624397,3.48106822);(167.0702643,4.201450105);(177.0730123,2.187381486);(179.0886615,2.667874993);(205.0679264,1.08211642);(209.0628405,1.733446684);(221.1356091,1.402042747);(223.0784897,5.093757561);(224.0808051,0.9023205168);(224.0863143,1.448783313);(225.0941389,1.617777724);(265.1254373,2.872740411)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(55.05422362,1.203025528);(57.06987282,2.024019147);(59.03115062,1.060632556);(73.01041552,1.236657363);(75.02606472,4.14768935);(77.04171392,1.296443966);(115.0937474,2.589258373);(131.0886615,5.044439318);(133.1043107,2.340200733);(163.0573631,0.7670840374);(177.0730123,1.243377356);(221.1356091,3.01024021);(223.0784897,4.269114572);(224.0808051,0.756241266);(235.1512583,2.745648146);(251.1461724,0.7778719412);(263.1461724,3.226922943);(264.148715,0.7187756534);(279.0867151,2.244095199);(279.1410865,1.618304558);(281.1023643,7.768177542);(281.1567357,1.532089728);(282.1042326,1.950314911);(283.1016577,0.7883456001);(283.1180135,1.931750682);(323.1493119,1.982129919);(337.1649611,3.833190527);(338.1670714,1.138612884);(338.1727857,0.975298362);(339.1806103,1.15026204);(379.2119087,2.160239225)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(106.03537,10.3);(119.04359,19.4);(121.05912,100.0);(165.04808,23.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(106.04391,100.0);(119.05196,93.46);(121.06961,66.04)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(40.99839,7.6);(80.0218,1.1);(93.06641,2.5);(103.04729,3.7);(106.03555,100.0);(119.04333,59.7);(120.0522,1.9);(121.0591,58.4);(165.04569,2.7)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(40.8071,3.9);(40.99692,9.8);(41.5613,2.1);(65.03318,4.8);(91.04832,30.3);(93.02583,4.6);(101.03101,10.1);(106.03581,100.0);(119.04339,53.0)
LC-MS/MS	LC-ESI-Q	Negative	high	View Spectrum	(106.041,0.03);(107.049,0.013);(119.049,0.477);(121.029,0.025);(121.065,1.0);(165.055,0.193)
LC-MS/MS	LC-ESI-QTOF	Negative	medium	View Spectrum	(106.044,1.0);(119.052,0.935);(121.07,0.66)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(27.0234751,0.1078996511);(41.03912516,0.0724942853);(44.99765427,0.0644289171);(55.01838972,0.9549020731);(57.03403978,0.8574362811);(67.01838972,0.0884415506);(71.01330434,0.235563889);(73.0289544,0.6939685593);(75.04460446,0.1735083966);(83.04968984,0.0646882353);(85.0289544,0.0837121659);(93.03403978,1.35342975);(95.04968984,0.6728348413);(103.0547752,0.10851091);(105.0340398,0.0804794049);(107.0496898,0.1815894329);(119.0496898,0.9666973191);(121.0289544,0.1098812497);(121.0653399,6.193231761);(123.0446045,0.1382050492);(123.08099,0.62803286);(125.0602545,0.0703199613);(131.0496898,0.6470592186);(133.0289544,0.2313172249);(135.0446045,0.0979626379);(137.0602545,0.1623535243);(139.0395191,0.0730435895);(141.0551691,0.0619220976);(149.0602545,62.07436061);(151.0395191,0.1766338237);(167.0708192,22.57509073)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(27.0234751,0.6679552408);(41.03912516,0.4412757928);(55.01838972,2.819361928);(57.03403978,0.8233545875);(67.01838972,0.2608670249);(71.01330434,0.9703171195);(73.0289544,2.291847676);(77.03912516,0.4142630384);(79.05477522,1.563529578);(83.04968984,0.3423128304);(91.05477522,0.577639557);(93.03403978,3.549180106);(95.04968984,1.771010471);(101.0602545,0.3436126198);(103.0183897,0.2842836427);(103.0547752,1.06024681);(105.0340398,0.9846327109);(105.0704253,0.2382211297);(107.0496898,1.718544476);(111.0446045,0.2617157147);(119.0496898,2.375357073);(121.0289544,0.9247657666);(121.0653399,23.60470774);(123.0446045,1.063138817);(123.08099,2.037606531);(125.0602545,0.9318456998);(131.0496898,1.352660556);(137.0602545,0.5177023224);(139.0395191,0.227102601);(149.0602545,34.13083067);(167.0708192,11.45011016)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(27.0234751,5.917757312);(29.03912516,1.00693861);(41.03912516,1.903857921);(51.0234751,6.893923358);(53.03912516,1.872209412);(55.01838972,2.650514742);(57.03403978,2.243662554);(65.03912516,2.225158785);(67.01838972,1.21531363);(67.05477522,0.7117218492);(71.01330434,1.990662469);(73.0289544,1.412334984);(75.0234751,1.238577247);(77.03912516,5.334842529);(79.05477522,6.307360553);(91.05477522,6.531918396);(93.03403978,11.53840113);(93.07042529,1.694228706);(95.01330434,1.339906791);(95.04968984,2.898997842);(103.0183897,0.8510628903);(103.0547752,5.539538414);(105.0340398,2.286952002);(105.0704253,1.440467482);(107.0496898,3.404777583);(119.0496898,5.774452139);(121.0289544,1.137573074);(121.0653399,6.586696932);(123.08099,1.16515703);(131.0496898,1.281163014);(149.0602545,3.603870618)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(17.00273965,0.2121400585);(29.00273965,0.0269518285);(39.0234751,0.0182663335);(41.00273965,0.0622327351);(44.99765427,0.1468290232);(47.01330434,0.0196849629);(67.01838972,0.077311172);(71.01330434,0.0196818995);(73.0289544,0.0329273086);(79.05477522,0.0138028405);(81.03403978,0.0220922357);(91.01838972,0.0203789351);(93.03403978,0.1522585421);(95.04968984,0.0138556092);(97.0289544,0.0205162346);(103.0547752,0.287735361);(105.0340398,0.0146373009);(111.0446045,0.0169906323);(117.0340398,0.1464665701);(119.0496898,0.749701664);(121.0289544,0.0404747428);(121.0653399,11.86023795);(123.0446045,0.0588041188);(129.0340398,0.066291555);(133.0289544,0.0656161066);(135.0446045,0.1289631596);(137.023869,0.026287888);(139.0395191,0.1441982135);(147.0446045,17.28919725);(149.023869,0.0729413036);(165.0551691,68.17252646)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(17.00273965,0.2874477951);(29.00273965,0.1829093088);(39.0234751,0.1215096284);(44.99765427,1.02316814);(55.01838972,0.1146094088);(67.01838972,0.1142504744);(73.0289544,0.1064871519);(75.0234751,0.1297180369);(77.03912516,0.1429213027);(79.05477522,0.310253241);(81.03403978,0.1353109486);(91.01838972,0.1276443544);(91.05477522,0.1793129414);(93.03403978,0.4727132666);(103.0183897,0.207958269);(103.0547752,1.206253632);(105.0340398,0.3066610573);(117.0340398,1.140221383);(119.0133043,0.2674821254);(119.0496898,2.552902202);(121.0289544,0.458807958);(121.0653399,19.83703601);(123.0446045,0.5513532108);(129.0340398,0.1788997639);(133.0289544,0.5151097299);(135.0446045,0.3006395176);(137.023869,0.2131656362);(139.0395191,0.2852335287);(147.0446045,31.50511069);(149.023869,0.3420914034);(165.0551691,36.68281788)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(29.00273965,1.209303155);(39.0234751,0.8228994605);(41.00273965,1.185902615);(44.99765427,7.705168744);(53.00273965,0.8621642159);(55.01838972,2.07921789);(63.0234751,0.8475825119);(67.01838972,1.338603338);(68.99765427,0.992866831);(77.03912516,1.188757539);(79.05477522,1.335686877);(89.03912516,1.250818737);(91.01838972,2.334419173);(91.05477522,1.838642029);(93.03403978,7.381391675);(101.0391252,1.142901767);(103.0183897,0.8949924465);(103.0547752,3.808401239);(105.0340398,2.536111493);(117.0340398,5.441909602);(119.0133043,1.482186859);(119.0496898,6.085884835);(121.0289544,2.361384431);(121.0653399,11.35715703);(123.0446045,1.272778067);(129.0340398,3.88100174);(133.0289544,1.556367102);(135.0446045,0.9648034957);(147.0446045,20.13596646);(149.023869,1.032446988);(165.0551691,3.672281653)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(107.04914,39.82);(107.04914,39.82);(107.04914,39.82);(107.04914,39.82);(107.04914,39.82);(107.04914,39.82);(107.04914,39.82);(119.04914,11.82);(119.04914,11.82);(119.04914,11.82);(119.04914,11.82);(119.04914,11.82);(121.06479,100.0);(121.06479,100.0);(121.06479,100.0);(121.06479,100.0);(121.06479,100.0);(121.06479,100.0);(121.06479,100.0);(121.06479,100.0);(149.05971,28.5);(149.05971,28.5);(149.05971,28.5);(149.05971,28.5);(149.05971,28.5);(149.05971,28.5);(149.05971,28.5);(149.05971,28.5);(149.05971,28.5);(167.07027,14.7);(167.07027,14.7);(167.07027,14.7);(167.07027,14.7);(167.07027,14.7);(167.07027,14.7);(167.07027,14.7)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(63.02293,10.21);(65.03858,8.63);(65.03858,8.63);(79.05423,23.5);(79.05423,23.5);(79.05423,23.5);(103.05423,6.65);(107.04914,100.0);(107.04914,100.0);(107.04914,100.0);(107.04914,100.0);(107.04914,100.0);(107.04914,100.0);(107.04914,100.0);(121.06479,27.88);(121.06479,27.88);(121.06479,27.88);(121.06479,27.88);(121.06479,27.88);(121.06479,27.88);(121.06479,27.88);(121.06479,27.88);(131.04914,5.27);(131.04914,5.27)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(39.02293,10.59);(41.03858,8.0);(51.02293,6.38);(53.03858,22.92);(55.01784,5.7);(65.03858,46.14);(65.03858,46.14);(67.05423,6.34);(67.05423,6.34);(77.03858,23.77);(77.03858,23.77);(79.05423,100.0);(79.05423,100.0);(79.05423,100.0);(91.05423,9.18);(95.04914,8.89);(95.04914,8.89);(95.04914,8.89);(95.04914,8.89);(95.04914,8.89);(95.04914,8.89);(103.05423,21.33);(107.04914,40.6);(107.04914,40.6);(107.04914,40.6);(107.04914,40.6);(107.04914,40.6);(107.04914,40.6);(107.04914,40.6);(121.06479,9.44);(121.06479,9.44);(121.06479,9.44);(121.06479,9.44);(121.06479,9.44);(121.06479,9.44);(121.06479,9.44);(121.06479,9.44);(131.04914,17.84);(131.04914,17.84)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(121.06589,100.0);(121.06589,100.0);(121.06589,100.0);(121.06589,100.0);(121.06589,100.0);(121.06589,100.0);(121.06589,100.0);(147.04515,75.51);(147.04515,75.51);(147.04515,75.51);(147.04515,75.51);(147.04515,75.51);(147.04515,75.51);(165.05572,92.56);(165.05572,92.56);(165.05572,92.56);(165.05572,92.56);(165.05572,92.56);(165.05572,92.56);(165.05572,92.56)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(79.05532,4.7);(79.05532,4.7);(93.03459,6.95);(93.03459,6.95);(93.03459,6.95);(103.05532,33.3);(119.05024,37.48);(119.05024,37.48);(119.05024,37.48);(119.05024,37.48);(119.05024,37.48);(119.05024,37.48);(119.05024,37.48);(119.05024,37.48);(121.06589,100.0);(121.06589,100.0);(121.06589,100.0);(121.06589,100.0);(121.06589,100.0);(121.06589,100.0);(121.06589,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(53.00329,4.63);(63.02402,5.36);(93.03459,41.79);(93.03459,41.79);(93.03459,41.79);(117.03459,40.37);(117.03459,40.37);(117.03459,40.37);(117.03459,40.37);(119.05024,100.0);(119.05024,100.0);(119.05024,100.0);(119.05024,100.0);(119.05024,100.0);(119.05024,100.0);(119.05024,100.0);(119.05024,100.0);(121.06589,6.93);(121.06589,6.93);(121.06589,6.93);(121.06589,6.93);(121.06589,6.93);(121.06589,6.93);(121.06589,6.93)

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
Procyanidin dimer A2	American cranberry	Fruit, Berries	Publications	Show
Caffeic acid	American cranberry	Fruit, Berries	Publications	Show
Ferulic acid	American cranberry	Fruit, Berries	Publications	Show
(-)-Epicatechin	Apple	Fruit, Pomes	Publications	Show
Procyanidin dimer B2	Apple	Fruit, Pomes	Publications	Show
Caffeic acid	Apple	Fruit, Pomes	Publications	Show
5-O-Caffeoylquinic acid	Apple	Fruit, Pomes	Publications	Show
(-)-Epicatechin	Apple cider	Beverages, Alcoholic	Publications	Show
Procyanidin dimer B2	Apple cider	Beverages, Alcoholic	Publications	Show
5-O-Caffeoylquinic acid	Apple cider	Beverages, Alcoholic	Publications	Show
(-)-Epicatechin	Apple juice	Beverages, Non-alcoholic	Publications	Show
Procyanidin dimer B2	Apple juice	Beverages, Non-alcoholic	Publications	Show
Caffeic acid	Apple juice	Beverages, Non-alcoholic	Publications	Show
5-O-Caffeoylquinic acid	Apple juice	Beverages, Non-alcoholic	Publications	Show
Ferulic acid	Apple juice	Beverages, Non-alcoholic	Publications	Show
(-)-Epicatechin	Apricot	Fruit, Drupes	Publications	Show
Procyanidin dimer B2	Apricot	Fruit, Drupes	Publications	Show
5-O-Caffeoylquinic acid	Apricot	Fruit, Drupes	Publications	Show
(-)-Epicatechin	Beer	Beverages, Alcoholic	Publications	Show
Caffeic acid	Beer	Beverages, Alcoholic	Publications	Show
Ferulic acid	Beer	Beverages, Alcoholic	Publications	Show
Ferulic acid	Bilberry	Fruit, Berries	Publications	Show
Ferulic acid	Black mulberry	Fruit, Berries	Publications	Show
(-)-Epicatechin	Black tea	Teas and herbal teas	Publications	Show
Procyanidin dimer B2	Black tea	Teas and herbal teas	Publications	Show
(-)-Epicatechin	Blackberry	Fruit, Berries	Publications	Show
Procyanidin dimer B2	Blackberry	Fruit, Berries	Publications	Show
Caffeic acid	Blackberry	Fruit, Berries	Publications	Show
5-O-Caffeoylquinic acid	Blackberry	Fruit, Berries	Publications	Show
Ferulic acid	Blackberry	Fruit, Berries	Publications	Show
5-O-Caffeoylquinic acid	Blackcurrant	Fruit, Berries	Publications	Show
Caffeic acid	Blueberry	Fruit, Berries	Publications	Show
5-O-Caffeoylquinic acid	Blueberry	Fruit, Berries	Publications	Show
Dihydrocaffeic acid	Blueberry	Fruit, Berries		Show
Ferulic acid	Blueberry	Fruit, Berries	Publications	Show
(-)-Epicatechin	Broad bean	Pulses and beans	Publications	Show
Caffeic acid	Broccoli	Vegetables, Cabbages	Publications	Show
5-O-Caffeoylquinic acid	Broccoli	Vegetables, Cabbages	Publications	Show
Dihydrocaffeic acid	Broccoli	Vegetables, Cabbages		Show
Ferulic acid	Broccoli	Vegetables, Cabbages	Publications	Show
Caffeic acid	Carrot	Vegetables, Root vegetables	Publications	Show
5-O-Caffeoylquinic acid	Carrot	Vegetables, Root vegetables	Publications	Show
5-O-Caffeoylquinic acid	Cherry tomato	Vegetables, Fruit vegetables	Publications	Show
(-)-Epicatechin	Chocolate	Cocoa and cocoa products	Publications	Show
(-)-Epicatechin	Cider	Beverages, Alcoholic	Publications	Show
Caffeic acid	Cider	Beverages, Alcoholic	Publications	Show
5-O-Caffeoylquinic acid	Cider	Beverages, Alcoholic	Publications	Show
Dihydrocaffeic acid	Cider	Beverages, Alcoholic		Show
(-)-Epicatechin	Cocoa	Cocoa and cocoa products	Publications	Show
Procyanidin dimer B2	Cocoa	Cocoa and cocoa products	Publications	Show
(-)-Epicatechin	Cocoa bean	Cocoa and cocoa products	Publications	Show
Procyanidin dimer B2	Cocoa bean	Cocoa and cocoa products	Publications	Show
Ferulic acid	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
5-O-Caffeoylquinic acid	Coffee	Coffee and coffee products	Publications	Show
Dihydrocaffeic acid	Coffee	Coffee and coffee products		Show
Ferulic acid	Coffee	Coffee and coffee products	Publications	Show
Ferulic acid	Common bean	Pulses and beans	Publications	Show
(-)-Epicatechin	Common chokecherry	Fruit, Drupes	Publications	Show
Rosmarinic acid	Common oregano	Herbs and Spices	Publications	Show
Rosmarinic acid	Common sage	Herbs and Spices	Publications	Show
Rosmarinic acid	Common thyme	Herbs and Spices	Publications	Show
(-)-Epicatechin	Common walnut	Nuts	Publications	Show
Ferulic acid	Common walnut	Nuts	Publications	Show
Caffeic acid	Common wheat	Cereals and cereal products	Publications	Show
Dihydrocaffeic acid	Common wheat	Cereals and cereal products		Show
Ferulic acid	Common wheat	Cereals and cereal products	Publications	Show
Dihydrocaffeic acid	Corn	Cereals and cereal products		Show
Ferulic acid	Corn	Cereals and cereal products	Publications	Show
Ferulic acid	Date	Fruit, Other fruits	Publications	Show
Caffeic acid	Eggplant	Vegetables, Fruit vegetables	Publications	Show
5-O-Caffeoylquinic acid	Eggplant	Vegetables, Fruit vegetables	Publications	Show
Ferulic acid	Eggplant	Vegetables, Fruit vegetables	Publications	Show
(-)-Epicatechin	European cranberry	Fruit, Berries	Publications	Show
Caffeic acid	European cranberry	Fruit, Berries	Publications	Show
5-O-Caffeoylquinic acid	European cranberry	Fruit, Berries	Publications	Show
Ferulic acid	European cranberry	Fruit, Berries	Publications	Show
(-)-Epicatechin	European plum	Fruit, Drupes	Publications	Show
Caffeic acid	European plum	Fruit, Drupes	Publications	Show
5-O-Caffeoylquinic acid	European plum	Fruit, Drupes	Publications	Show
Ferulic acid	Fennel	Herbs and Spices	Publications	Show
5-O-Caffeoylquinic acid	Globe artichoke	Vegetables, Other vegetables	Publications	Show
(-)-Epicatechin	Grape	Fruit, Berries	Publications	Show
Caftaric acid	Grape	Fruit, Berries	Publications	Show
Caftaric acid	Grape juice	Beverages, Non-alcoholic	Publications	Show
Caftaric acid	Grape wine	Beverages, Alcoholic	Publications	Show
Ferulic acid	Grapefruit	Fruit, Citrus	Publications	Show
Dihydrocaffeic acid	Grapes	Fruit, Berries		Show
(-)-Epicatechin	Green tea	Teas and herbal teas		Show
Procyanidin dimer B2	Green tea	Teas and herbal teas	Publications	Show
5-O-Caffeoylquinic acid	Green tea	Teas and herbal teas	Publications	Show
Ferulic acid	Hard wheat	Cereals and cereal products	Publications	Show
Hesperetin	Lemon	Fruit, Citrus		Show
Dihydrocaffeic acid	Lemon	Fruit, Citrus		Show
Caftaric acid	Lettuce	Vegetables, Leaf vegetables	Publications	Show
5-O-Caffeoylquinic acid	Lettuce	Vegetables, Leaf vegetables	Publications	Show
Dihydrocaffeic acid	Lettuce	Vegetables, Leaf vegetables		Show
Hesperetin	Lime	Fruit, Citrus		Show
Dihydrocaffeic acid	Lime	Fruit, Citrus		Show
Procyanidin dimer A2	Lingonberry	Fruit, Berries	Publications	Show
Caffeic acid	Mate	Teas and herbal teas	Publications	Show
5-O-Caffeoylquinic acid	Mate	Teas and herbal teas	Publications	Show
Rosmarinic acid	Mint	Herbs and Spices	Publications	Show
Caffeic acid	Olive, black	Fruit, Drupes	Publications	Show
5-O-Caffeoylquinic acid	Olive, black	Fruit, Drupes	Publications	Show
Dihydrocaffeic acid	Olive, black	Fruit, Drupes	Publications	Show
Ferulic acid	Olive, black	Fruit, Drupes	Publications	Show
Caffeic acid	Olive, green	Fruit, Drupes	Publications	Show
Dihydrocaffeic acid	Olive, green	Fruit, Drupes	Publications	Show
Ferulic acid	Olive, green	Fruit, Drupes	Publications	Show
Hesperetin	Orange juice	Beverages, Non-alcoholic		Show
Ferulic acid	Orange juice	Beverages, Non-alcoholic	Publications	Show
(-)-Epicatechin	Peach	Fruit, Drupes	Publications	Show
5-O-Caffeoylquinic acid	Peach	Fruit, Drupes	Publications	Show
(-)-Epicatechin	Pear	Fruit, Pomes	Publications	Show
Caffeic acid	Pear	Fruit, Pomes	Publications	Show
5-O-Caffeoylquinic acid	Pear	Fruit, Pomes	Publications	Show
Rosmarinic acid	Peppermint	Herbs and Spices	Publications	Show
(-)-Epicatechin	Pomegranate	Fruit, Tropical fruits	Publications	Show
5-O-Caffeoylquinic acid	Potato	Vegetables, Tubers	Publications	Show
Ferulic acid	Rapeseed	Oilseed crops	Publications	Show
Ferulic acid	Red raspberry	Fruit, Berries	Publications	Show
Caftaric acid	Red wine	Beverages, Alcoholic	Publications	Show
Ferulic acid	Rice	Cereals and cereal products	Publications	Show
5-O-Caffeoylquinic acid	Roasted coffee	Coffee and coffee products	Publications	Show
Ferulic acid	Rosemary	Herbs and Spices	Publications	Show
Rosmarinic acid	Rosemary	Herbs and Spices	Publications	Show
Ferulic acid	Rye bread	Cereals and cereal products	Publications	Show
Caftaric acid	Spinach	Vegetables, Leaf vegetables	Publications	Show
Dihydrocaffeic acid	Spinach	Vegetables, Leaf vegetables		Show
Ferulic acid	Spinach	Vegetables, Leaf vegetables	Publications	Show
(-)-Epicatechin	Strawberry	Fruit, Berries	Publications	Show
Caffeic acid	Strawberry	Fruit, Berries	Publications	Show
5-O-Caffeoylquinic acid	Strawberry	Fruit, Berries	Publications	Show
Ferulic acid	Strawberry	Fruit, Berries	Publications	Show
Rosmarinic acid	Sweet basil	Herbs and Spices	Publications	Show
(-)-Epicatechin	Sweet cherry	Fruit, Drupes	Publications	Show
Caffeic acid	Sweet cherry	Fruit, Drupes	Publications	Show
5-O-Caffeoylquinic acid	Sweet cherry	Fruit, Drupes	Publications	Show
Hesperetin	Sweet orange	Fruit, Citrus		Show
Ferulic acid	Sweet orange	Fruit, Citrus	Publications	Show
Ferulic acid	Tarragon	Herbs and Spices	Publications	Show
(-)-Epicatechin	Tea	Teas and herbal teas	Publications	Show
Caffeic acid	Tomato	Vegetables, Fruit vegetables	Publications	Show
5-O-Caffeoylquinic acid	Tomato	Vegetables, Fruit vegetables	Publications	Show
Ferulic acid	Tomato	Vegetables, Fruit vegetables	Publications	Show
Dihydrocaffeic acid	Wheat bread	Cereals and cereal products		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
(-)-Epicatechin	3-(3'-Hydroxyphenyl)propionic acid	in vitro (human)	Not Available	gut microbiota metabolite	Not Available	Not Available	Not Available	C₉H₁₀O₃	166.062994182		Publications
Procyanidin dimer A2	3-(3'-Hydroxyphenyl)propionic acid	in vitro (human)	Not Available	gut microbiota metabolite	Not Available	Not Available	Not Available	C₉H₁₀O₃	166.062994182		Publications
Procyanidin dimer B2	3-(3'-Hydroxyphenyl)propionic acid	in vitro (human)	Not Available	gut microbiota metabolite	Not Available	Not Available	Not Available	C₉H₁₀O₃	166.062994182		Publications
Hesperetin	3-(3'-Hydroxyphenyl)propionic acid	in vitro (pig)	Not Available	gut microbiota metabolite	Not Available	Not Available	Not Available	C₉H₁₀O₃	166.062994182		Publications
Caffeic acid	3-(3'-Hydroxyphenyl)propionic acid	rat	plasma, urine	gut microbiota metabolite	Not Available	Not Available	Not Available	C₉H₁₀O₃	166.062994182		Publications
Caftaric acid	3-(3'-Hydroxyphenyl)propionic acid	Not Available	Not Available	gut microbiota metabolite	Not Available	Not Available	Not Available	C₉H₁₀O₃	166.062994182		Publications
5-O-Caffeoylquinic acid	3-(3'-Hydroxyphenyl)propionic acid	rat	plasma, urine	gut microbiota metabolite	Not Available	Not Available	Not Available	C₉H₁₀O₃	166.062994182		Publications
Dihydrocaffeic acid	3-(3'-Hydroxyphenyl)propionic acid	rat	urine	Not Available	Not Available	Not Available	Not Available	C₉H₁₀O₃	166.062994182		Publications
Ferulic acid	3-(3'-Hydroxyphenyl)propionic acid	human rat	plasma, urine	gut microbiota metabolite	Not Available	Not Available	Not Available	C₉H₁₀O₃	166.062994182
Rosmarinic acid	3-(3'-Hydroxyphenyl)propionic acid	rat	plasma, urine	Not Available	Not Available	Not Available	Not Available	C₉H₁₀O₃	166.062994182		Publications
Orange flavanones	3-(3'-Hydroxyphenyl)propionic acid	human	plasma	gut microbiota metabolite	5h-8h	<20 nmol/L	Not Available	C₉H₁₀O₃	166.062994182	Detailed Intervention Studies	Publications
Cocoa Flavan-3-ols	3-(3'-Hydroxyphenyl)propionic acid	human	urine	gut microbiota metabolite	Not Available	Not Available	<1%	C₉H₁₀O₃	166.062994182	Detailed Intervention Studies	Publications
Coffee Chlorogenic acids	3-(3'-Hydroxyphenyl)propionic acid	Not Available	Not Available	Not Available	Not Available	Not Available	Not Available	C₉H₁₀O₃	166.062994182	Detailed Intervention Studies

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value
	Cocoa Flavan-3-ols		3-(3'-Hydroxyphenyl)propionic acid	Microbiota	Effect, clusters	Publications

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