PhytoHub: Showing entry for Phenylacetic acid

Phenylacetic acid

Identification

PhytoHub ID

PHUB001068

Name

Phenylacetic acid

Systematic Name

Phenylacetic acid

Synonyms

2-Phenylacetic acid
2-Phenylethanoate
phenylethanoic acid

CAS Number

103-82-2

Average Mass

136.15

Monoisotopic Mass

136.052429498

Chemical Formula

C₈H₈O₂

IUPAC Name

2-phenylacetic acid

InChI Key

WLJVXDMOQOGPHL-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)

SMILES

OC(=O)CC1=CC=CC=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 3.61e+00 g/l
LogS (ALOGPS): -1.58
LogP (ALOGPS): 1.72
Hydrogen Acceptors: 2
Hydrogen Donors: 1
Rotatable Bond Count: 2
Polar Surface Area: 37.3
Refractivity: 37.3656
Polarizability: 13.819167419222504
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): Not Available
pKa (strongest acidic): 4.546943579612796
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: Yes
MDDR-like Rule: No

External Links

ChEBI: 30745
PubChem: 999
Chemistry Dashboard: DTXSID2021656
KNApSAcK: C00000750
MetaboLights: MTBLC30745
Phenol-Explorer: 956
PeakForestCompound: 000770

Taxonomy as Metabolite

Family: (Poly)phenol metabolites
Class: Phenolic acid metabolites
Sub-class: Phenylacetic 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
Caffeic acid	Polyphenols	Phenolic acids	Hydroxycinnamic acids	Show Food Phytochemical
Orange flavanones	Polyphenols	Flavonoids	Flavanones	Show Food Phytochemical
Black tea Flavan-3-ols	Polyphenols	Flavonoids	Flavan-3-ols	Show Food Phytochemical

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Benzene and substituted derivatives
Super-class: Benzenoids
Sub-class: Not Available
Direct Parent Name: Benzene and substituted derivatives
Alternative Parent Names: ["Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides"]
External Descriptor Annotations: ["benzenes", "monocarboxylic acid"]
Substituent Names: ["Aromatic homomonocyclic compound", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(70.0,0.025);(71.0,0.021);(72.0,0.082);(76.0,0.171);(77.0,0.144);(78.0,0.026);(79.0,0.032);(80.0,0.002);(81.0,0.009);(82.0,0.011);(83.0,0.007);(84.0,0.007);(85.0,0.015);(86.0,0.01);(87.0,0.019);(88.0,0.008);(89.0,0.392);(90.0,0.375);(91.0,1.0);(92.0,0.078);(93.0,0.012);(94.0,0.006);(95.0,0.006);(97.0,0.027);(98.0,0.0);(99.0,0.005);(100.0,0.008);(101.0,0.01);(102.0,0.007);(103.0,0.015);(104.0,0.011);(105.0,0.024);(106.0,0.005);(107.0,0.009);(108.0,0.002);(109.0,0.006);(110.0,0.002);(111.0,0.002);(112.0,0.003);(113.0,0.003);(115.0,0.004);(116.0,0.012);(117.0,0.125);(118.0,0.137);(119.0,0.027);(120.0,0.005);(121.0,0.037);(122.0,0.008);(123.0,0.006);(127.0,0.005);(129.0,0.004);(130.0,0.002);(131.0,0.014);(132.0,0.005);(133.0,0.016);(134.0,0.006);(135.0,0.024);(136.0,0.006);(137.0,0.187);(138.0,0.025);(139.0,0.009);(140.0,0.003);(143.0,0.006);(145.0,0.005);(146.0,0.001);(150.0,0.009);(151.0,0.004);(152.0,0.004);(153.0,0.003);(155.0,0.003);(161.0,0.002);(163.0,0.003);(164.0,0.576);(165.0,0.197);(166.0,0.044);(167.0,0.008);(168.0,0.002);(169.0,0.005);(174.0,0.005);(176.0,0.002);(177.0,0.006);(178.0,0.002);(179.0,0.002);(180.0,0.002);(181.0,0.003);(192.0,0.004);(193.0,0.401);(194.0,0.072);(195.0,0.019);(196.0,0.004);(207.0,0.003);(208.0,0.031);(209.0,0.006);(210.0,0.004);(211.0,0.002)
GC-MS	EI-B	positive	Not Available	View Spectrum	(27.0,1.19);(38.0,2.03);(39.0,11.11);(41.0,1.38);(45.0,3.56);(50.0,3.11);(51.0,5.05);(52.0,1.73);(62.0,2.05);(63.0,6.51);(64.0,1.82);(65.0,15.59);(66.0,1.07);(77.0,2.33);(89.0,4.25);(90.0,2.93);(91.0,99.99);(92.0,20.12);(93.0,1.02);(136.0,30.07);(137.0,2.35)
GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(70.0,0.025);(71.0,0.021);(72.0,0.082);(76.0,0.171);(77.0,0.144);(78.0,0.026);(79.0,0.032);(80.0,0.002);(81.0,0.009);(82.0,0.011);(83.0,0.007);(84.0,0.007);(85.0,0.015);(86.0,0.01);(87.0,0.019);(88.0,0.008);(89.0,0.392);(90.0,0.375);(91.0,1.0);(92.0,0.078);(93.0,0.012);(94.0,0.006);(95.0,0.006);(97.0,0.027);(98.0,0.0);(99.0,0.005);(100.0,0.008);(101.0,0.01);(102.0,0.007);(103.0,0.015);(104.0,0.011);(105.0,0.024);(106.0,0.005);(107.0,0.009);(108.0,0.002);(109.0,0.006);(110.0,0.002);(111.0,0.002);(112.0,0.003);(113.0,0.003);(115.0,0.004);(116.0,0.012);(117.0,0.125);(118.0,0.137);(119.0,0.027);(120.0,0.005);(121.0,0.037);(122.0,0.008);(123.0,0.006);(127.0,0.005);(129.0,0.004);(130.0,0.002);(131.0,0.014);(132.0,0.005);(133.0,0.016);(134.0,0.006);(135.0,0.024);(136.0,0.006);(137.0,0.187);(138.0,0.025);(139.0,0.009);(140.0,0.003);(143.0,0.006);(145.0,0.005);(146.0,0.001);(150.0,0.009);(151.0,0.004);(152.0,0.004);(153.0,0.003);(155.0,0.003);(161.0,0.002);(163.0,0.003);(164.0,0.576);(165.0,0.197);(166.0,0.044);(167.0,0.008);(168.0,0.002);(169.0,0.005);(174.0,0.005);(176.0,0.002);(177.0,0.006);(178.0,0.002);(179.0,0.002);(180.0,0.002);(181.0,0.003);(192.0,0.004);(193.0,0.401);(194.0,0.072);(195.0,0.019);(196.0,0.004);(207.0,0.003);(208.0,0.031);(209.0,0.006);(210.0,0.004);(211.0,0.002)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,2.302302);(86.0,1.201201);(87.0,1.201201);(88.0,0.800801);(89.0,39.73974);(90.0,39.239239);(91.0,100.0);(92.0,8.608609);(93.0,1.201201);(94.0,0.1001);(95.0,0.3003);(97.0,0.900901);(98.0,0.1001);(99.0,0.1001);(101.0,0.4004);(102.0,0.3003);(103.0,0.900901);(104.0,0.3003);(105.0,1.801802);(106.0,0.1001);(107.0,0.3003);(109.0,0.1001);(112.0,0.1001);(115.0,0.2002);(116.0,0.500501);(117.0,10.910911);(118.0,12.312312);(119.0,2.102102);(120.0,0.3003);(121.0,2.802803);(122.0,0.2002);(123.0,0.1001);(131.0,0.500501);(132.0,0.1001);(133.0,0.700701);(134.0,0.1001);(135.0,1.501502);(136.0,0.700701);(137.0,16.316316);(138.0,1.701702);(139.0,0.500501);(147.0,0.600601);(148.0,0.700701);(149.0,1.501502);(150.0,0.500501);(151.0,0.2002);(163.0,0.1001);(164.0,43.943944);(165.0,16.716717);(166.0,3.003003);(167.0,0.500501);(177.0,0.2002);(192.0,0.2002);(193.0,30.13013);(194.0,4.204204);(195.0,1.001001);(208.0,1.601602);(209.0,0.2002)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(23.99945142,0.8479884598);(25.00727602,3.137627628);(27.02292522,2.794526872);(39.02292522,2.770968968);(41.00219012,0.8330585039);(41.03857442,1.642906451);(43.98927962,0.7493544835);(44.99710422,2.488279122);(49.00727602,3.707035061);(50.01510062,0.8295792108);(51.02292522,2.040015035);(53.03857442,1.053650256);(58.00492882,0.9093144906);(59.01275342,1.016921485);(63.02292522,4.146543067);(65.03857442,2.839276771);(75.02292522,0.8965777865);(90.04639902,8.681152663);(91.05422362,27.35896057);(92.05761766,2.17250869);(92.06204822,7.16525462);(95.01275342,0.8173308356);(108.020578,0.9034062295);(109.0284026,0.7615983662);(111.0440518,0.7407037776);(118.0413131,3.815249599);(119.0491377,3.988491255);(120.020578,0.7424886625);(121.0284026,1.324217044);(135.0440518,1.93010689);(136.0518764,6.894907143)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(57.01550142,1.236950566);(71.03115062,1.240386781);(73.01041552,1.178148736);(73.04679982,10.07132554);(75.02606472,3.642101224);(89.04171392,4.610780387);(90.04639902,3.745657672);(90.04953852,1.891388608);(91.05422362,29.02695324);(91.05736312,1.607786293);(92.05761766,2.304959941);(92.06204822,4.07408515);(93.06987282,2.620377626);(117.036628,2.166259832);(119.0491377,4.860882485);(135.0440518,1.930636987);(193.0679264,3.084998087);(208.0914002,1.090769653)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(25.00727602,0.960150192);(27.02292522,0.7053791058);(39.02292522,0.9521595761);(44.99710422,3.32688855);(49.00727602,1.423062667);(51.02292522,0.820087303);(53.03857442,0.784288684);(58.00492882,0.6722738736);(59.01275342,0.7518298153);(63.02292522,1.689288777);(65.03857442,0.8688416827);(90.04639902,10.69138867);(91.04978761,0.8473732898);(91.05422362,34.07501589);(92.05761766,2.70581435);(92.06204822,7.799499794);(108.020578,0.6679057813);(118.0413131,2.479893932);(119.0491377,1.218064192);(121.0284026,1.258846185);(134.0362272,1.021684654);(136.0518764,4.740044686)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(55.05422362,0.8616588752);(56.06204822,0.5998778599);(57.01550142,1.090477871);(57.06987282,1.778799327);(59.03115062,1.406284725);(59.08552202,0.6334241486);(73.01041552,2.389963051);(75.02606472,8.945578815);(76.02688973,0.6659731002);(76.03388932,0.67165498);(77.04171392,1.622068963);(90.04639902,2.597568239);(91.05422362,21.36754889);(92.05761766,1.696745222);(92.06204822,3.21797924);(93.06987282,3.463102732);(103.0209788,0.9487908664);(115.0209788,0.8426603487);(115.0937474,1.108176405);(117.0730123,1.219025709);(119.0491377,6.024893949);(131.0886615,1.714384743);(135.0440518,2.584171778);(136.0518764,0.9292297429);(137.059701,2.434776857);(179.0522772,0.7695167579);(193.0679264,4.130035559);(194.0701599,0.6825856384);(194.075751,1.284355129);(195.0835756,0.7864654559);(235.114874,1.1335935)
LC-MS/MS	EI-B (HITACHI M-80B)	Positive	Not Available	View Spectrum	(27.0,0.012012012);(38.0,0.02002002);(39.0,0.1111111111);(41.0,0.014014014);(45.0,0.036036036);(50.0,0.031031031);(51.0,0.0510510511);(52.0,0.017017017);(62.0,0.021021021);(63.0,0.0650650651);(64.0,0.018018018);(65.0,0.1561561562);(66.0,0.011011011);(77.0,0.023023023);(89.0,0.043043043);(90.0,0.029029029);(91.0,1.0);(92.0,0.2012012012);(93.0,0.01001001);(136.0,0.3013013013);(137.0,0.024024024)
LC-MS/MS	LC-ESI-IT	negative	Not Available	View Spectrum	(91.1,100.0);(91.9,0.2);(135.2,0.3)
LC-MS/MS	Not Available	negative	Not Available	View Spectrum	(55.819672,0.132451);(65.054665,0.141172);(74.298088,0.154704);(91.053764,1.487884);(92.049286,0.182213);(93.033058,1.098104);(106.041084,5.423523);(107.048912,25.101163);(108.020424,1.489602);(108.052361,0.971132);(109.027809,0.22969);(117.033356,2.381848);(121.02816,0.807793);(123.043907,2.32138);(130.940048,0.150877);(133.028198,1.232959);(134.036194,48.934217);(134.893585,2.682249);(135.044128,100.0);(135.893723,0.218214);(136.015244,0.620966);(136.038864,0.713099);(136.047638,4.732762);(136.058945,0.175098);(136.062088,0.139865);(138.413834,0.165723)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(55.00456,1.5);(77.02529,1.8);(81.05661,2.6);(91.04054,100.0);(94.0297,1.7);(95.03539,3.3);(105.0575,2.1);(107.0329,2.0);(119.03525,43.1);(137.04553,8.9)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(39.01207,6.7);(40.01909,2.7);(41.02788,15.1);(51.01075,25.2);(55.04179,1.8);(59.91836,4.5);(63.01134,19.2);(65.02634,100.0);(66.03442,28.2);(77.02516,41.3);(79.04058,6.2);(80.07827,1.5);(89.02555,3.6);(91.03991,9.0);(94.02641,9.3);(101.0209,5.2);(102.03059,7.4)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(50.32822,1.89);(55.04016,1.68);(63.68955,1.73);(69.77464,1.59);(73.48936,3.02);(85.27546,1.72);(90.34103,1.56);(91.05398,17.54);(93.03318,8.29);(94.97909,2.71);(107.04897,49.26);(108.02056,2.05);(109.94012,2.53);(134.02338,15.04);(135.04396,100.0);(136.03911,10.17)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(39.01158,2.7);(60.92381,1.1);(65.02619,27.6);(69.02123,2.4);(77.02505,3.9);(91.0405,100.0);(94.02805,4.6);(95.03461,3.2);(107.0334,5.5);(109.0081,1.1);(119.03552,8.2)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(37.13501,100.0);(49.13607,25.5);(50.21913,27.7);(56.92951,49.9);(63.00477,88.4);(71.78474,48.3);(76.96637,72.8)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(63.9739,11.8);(76.03315,7.0);(77.03396,11.2);(91.04963,27.6);(93.89104,1.7);(103.33788,7.3);(106.03591,53.0);(116.98523,2.4);(130.93732,3.4);(133.02707,1.4);(134.0316,65.6);(135.03929,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(31.30239,4.9);(38.70474,1.6);(43.57338,2.9);(77.08233,1.8);(84.96383,1.7);(90.96675,24.8);(105.02726,14.9);(106.03671,5.1);(107.04548,28.2);(117.02945,10.8);(133.06592,3.5);(134.03331,29.5);(135.03978,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(55.09794,1.86);(63.39691,1.94);(67.37495,2.12);(73.02449,2.36);(76.96849,2.17);(89.13519,1.74);(91.05384,11.36);(93.03312,8.63);(94.97921,3.6);(103.20274,2.01);(107.04892,47.65);(108.02029,3.78);(111.0906,2.21);(134.02364,16.16);(135.04398,100.0);(136.03912,11.79);(147.35027,2.05);(151.35185,1.91)
LC-MS/MS	LC-ESI-QFT	Negative	medium	View Spectrum	(50.32822418,0.01894115);(55.04015732,0.01679154);(63.68955231,0.01729111);(69.77463531,0.01588394);(73.48936462,0.03022694);(73.84709167,0.0159041);(85.27545929,0.01720028);(90.34103394,0.01560272);(90.75066376,0.01657301);(91.05397797,0.17539616);(93.03318024,0.08285656);(94.97908783,0.02706963);(107.0489731,0.49258396);(108.0205612,0.020547);(109.9401245,0.02530658);(134.0233765,0.15043209);(134.0332642,0.02409166);(134.0449524,0.01886949);(134.8636627,0.02501445);(134.8936615,0.17053499);(135.0279999,0.04411655);(135.0439606,1.0);(135.9700623,0.08461405);(136.015152,0.04399892);(136.0391083,0.10169963);(136.0478668,0.02034518)
LC-MS/MS	LC-ESI-QFT	Negative	medium	View Spectrum	(55.09793854,0.01863037);(63.39691162,0.01937594);(67.37494659,0.0212152);(73.02449036,0.02362082);(76.9684906,0.02165277);(89.13518524,0.01743847);(91.05384064,0.1135571);(93.0331192,0.08634106);(94.9792099,0.03601971);(103.2027435,0.02009371);(107.0489197,0.47654023);(108.0202866,0.03778649);(111.0905991,0.022091);(134.0236359,0.16155691);(134.0463104,0.04145081);(134.8934937,0.21211311);(135.0279999,0.03472499);(135.0439758,1.0);(135.079895,0.02706181);(135.9699249,0.07916717);(136.0154114,0.04995902);(136.0391235,0.11791346);(136.0481567,0.03577194);(136.4397278,0.02151238)
LC-MS/MS	LC-ESI-Q	Negative	medium	View Spectrum	(50.328,0.019);(55.04,0.017);(63.69,0.017);(69.775,0.016);(73.489,0.03);(73.847,0.016);(85.275,0.017);(90.341,0.016);(90.751,0.017);(91.054,0.175);(93.033,0.083);(94.979,0.027);(107.049,0.493);(108.021,0.021);(109.94,0.025);(134.023,0.15);(134.033,0.024);(134.045,0.019);(134.864,0.025);(134.894,0.171);(135.028,0.044);(135.044,1.0);(135.97,0.085);(136.015,0.044);(136.039,0.102);(136.048,0.02)
LC-MS/MS	LC-ESI-Q	Negative	medium	View Spectrum	(55.098,0.019);(63.397,0.019);(67.375,0.021);(73.024,0.024);(76.968,0.022);(89.135,0.017);(91.054,0.114);(93.033,0.086);(94.979,0.036);(103.203,0.02);(107.049,0.477);(108.02,0.038);(111.091,0.022);(134.024,0.162);(134.046,0.041);(134.893,0.212);(135.028,0.035);(135.044,1.0);(135.08,0.027);(135.97,0.079);(136.015,0.05);(136.039,0.118);(136.048,0.036);(136.44,0.022)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(19.01838972,0.186432435);(27.0234751,0.0025527994);(41.03912516,0.1181407515);(44.99765427,0.0696459649);(51.0234751,0.1208384599);(53.03912516,0.0882891412);(55.01838972,0.0356992102);(65.03912516,0.0808266558);(67.01838972,0.0377683173);(67.05477522,0.0840136996);(69.03403978,0.0142437601);(71.01330434,0.0568793844);(73.0289544,0.0589061729);(75.0234751,0.0092336954);(77.03912516,0.016075545);(79.01838972,0.0057340536);(85.0289544,0.0516993128);(87.04460446,0.0179822116);(91.01838972,0.0184219517);(91.05477522,17.3590485);(93.03403978,0.0324100897);(93.07042529,1.903129711);(95.01330434,0.0269676833);(97.0289544,0.0475744729);(103.0183897,0.0316324842);(109.0289544,0.0331918847);(111.0446045,0.0833844732);(119.0496898,35.68953514);(121.0289544,0.1295063464);(137.0602545,43.59023569)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(19.01838972,0.0948549443);(27.0234751,0.0063115785);(41.03912516,0.198834965);(44.99765427,0.080316946);(51.0234751,0.3970489498);(53.03912516,0.1278811565);(55.01838972,0.1073270835);(65.03912516,0.4543425762);(67.01838972,0.0817922645);(67.05477522,0.2507713859);(69.03403978,0.0325738809);(71.01330434,0.1091641125);(73.0289544,0.1148777263);(75.0234751,0.0863088768);(77.03912516,0.1167548473);(79.01838972,0.0350923356);(85.0289544,0.0558762472);(87.04460446,0.0358205596);(91.01838972,0.0889437848);(91.05477522,54.91267707);(93.03403978,0.2496831358);(93.07042529,5.484988954);(95.01330434,0.0684690886);(97.0289544,0.0602017982);(103.0183897,0.309535409);(109.0289544,0.1447042935);(111.0446045,0.2126832437);(119.0496898,23.83376671);(121.0289544,0.2052045323);(137.0602545,12.04319154)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(19.01838972,0.2291145966);(27.0234751,0.2389706775);(41.03912516,2.379607818);(44.99765427,1.128436043);(51.0234751,6.167804949);(53.03912516,1.429608766);(55.01838972,0.7397941851);(65.03912516,6.044124009);(67.01838972,0.854913835);(67.05477522,1.346806903);(69.03403978,0.263872671);(71.01330434,0.3724655494);(73.0289544,0.2270604292);(75.0234751,2.986745331);(77.03912516,3.518350124);(79.01838972,0.2172805988);(85.0289544,0.2286362631);(87.04460446,0.2259808497);(91.01838972,0.5081323028);(91.05477522,52.5690884);(93.03403978,1.00664974);(93.07042529,8.479231175);(95.01330434,0.1183814276);(97.0289544,0.0670085919);(103.0183897,0.6555749164);(109.0289544,0.2728899087);(111.0446045,0.5652236221);(119.0496898,5.378125032);(121.0289544,0.4507800389);(137.0602545,1.32934124)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(17.00273965,0.0303989795);(39.0234751,0.010936221);(41.03912516,0.0033634308);(44.99765427,0.2031144569);(49.00782503,0.0071637221);(51.0234751,0.0484388894);(53.00273965,0.0002492919);(59.01330434,0.000530796);(63.0234751,0.0053392994);(65.00273965,0.0029618452);(65.03912516,0.0422889446);(67.01838972,0.0005969513);(71.01330434,0.0155851226);(75.0234751,0.006926126);(77.00273965,0.0000621684);(83.01330434,0.0431878413);(89.00273965,0.0000622188);(89.03912516,1.125177677);(91.01838972,0.0069741205);(91.05477522,34.2481328);(92.99765427,0.0047672511);(101.0027397,0.0007233198);(107.0133043,0.0117899765);(109.0289544,0.1168440749);(117.0340398,3.222117104);(119.0133043,0.0664041329);(135.0446045,60.77586324)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(17.00273965,0.1969715452);(39.0234751,0.0920728867);(41.03912516,0.0278497421);(44.99765427,1.568229708);(49.00782503,0.0330595599);(51.0234751,0.078391151);(53.00273965,0.0025329108);(59.01330434,0.0068948835);(63.0234751,0.0366550293);(65.00273965,0.0116504498);(65.03912516,0.2811042242);(67.01838972,0.0023861295);(71.01330434,0.1004277554);(75.0234751,0.0546583386);(77.00273965,0.0007806608);(83.01330434,0.0562039943);(89.00273965,0.0022353167);(89.03912516,2.929124458);(91.01838972,0.0447689535);(91.05477522,43.54748138);(92.99765427,0.0216034138);(101.0027397,0.0047160227);(107.0133043,0.0867436067);(109.0289544,0.23829943);(117.0340398,6.61050005);(119.0133043,0.2503482148);(135.0446045,43.71431019)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(17.00273965,0.1931150181);(39.0234751,0.6303419801);(41.03912516,0.4157052931);(44.99765427,5.552297029);(49.00782503,0.5983644832);(51.0234751,1.375716333);(53.00273965,0.2695416801);(59.01330434,0.6168275636);(63.0234751,0.2721343335);(65.00273965,0.3948599659);(65.03912516,1.239333837);(67.01838972,0.3999997834);(71.01330434,0.2590555844);(75.0234751,1.135757954);(77.00273965,0.4741952969);(83.01330434,0.3116551487);(89.00273965,0.2377158697);(89.03912516,9.545192143);(91.01838972,1.350207481);(91.05477522,32.56306667);(92.99765427,0.698474136);(101.0027397,0.6440689247);(107.0133043,0.5889802255);(109.0289544,0.8345712703);(117.0340398,30.51470361);(119.0133043,1.607494027);(135.0446045,7.276624353)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(91.05532,100.0);(91.05532,100.0);(91.05532,100.0);(91.05532,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(91.05532,100.0);(91.05532,100.0);(91.05532,100.0);(91.05532,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(63.02402,13.88);(65.03967,12.0);(65.03967,12.0);(91.05532,100.0);(91.05532,100.0);(91.05532,100.0);(91.05532,100.0);(117.03459,9.17);(117.03459,9.17)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(91.05423,100.0);(91.05423,100.0);(91.05423,100.0);(91.05423,100.0);(119.04914,65.89);(119.04914,65.89);(119.04914,65.89);(119.04914,65.89);(137.05971,32.84);(137.05971,32.84);(137.05971,32.84);(137.05971,32.84)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(65.03858,5.37);(65.03858,5.37);(91.05423,100.0);(91.05423,100.0);(91.05423,100.0);(91.05423,100.0);(119.04914,13.41);(119.04914,13.41);(119.04914,13.41);(119.04914,13.41)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(51.02293,9.46);(65.03858,60.26);(65.03858,60.26);(91.05423,100.0);(91.05423,100.0);(91.05423,100.0);(91.05423,100.0)

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
(-)-Epicatechin	Apple	Fruit, Pomes	Publications	Show
Procyanidin dimer B2	Apple	Fruit, Pomes	Publications	Show
Caffeic acid	Apple	Fruit, Pomes	Publications	Show
(-)-Epicatechin	Apple cider	Beverages, Alcoholic	Publications	Show
Procyanidin dimer B2	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
(-)-Epicatechin	Apricot	Fruit, Drupes	Publications	Show
Procyanidin dimer B2	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
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
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
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
(-)-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
Procyanidin dimer B2	Green tea	Teas and herbal teas	Publications	Show
Procyanidin dimer A2	Lingonberry	Fruit, Berries	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
(-)-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	Phenylacetic acid	in vitro (human)	Not Available	gut microbiota metabolite	Not Available	Not Available	Not Available	C₈H₈O₂	136.052429498		Publications
Procyanidin dimer A2	Phenylacetic acid	in vitro (human)	Not Available	gut microbiota metabolite	Not Available	Not Available	Not Available	C₈H₈O₂	136.052429498		Publications
Procyanidin dimer B2	Phenylacetic acid	in vitro (human)	Not Available	gut microbiota metabolite	Not Available	Not Available	Not Available	C₈H₈O₂	136.052429498		Publications
Caffeic acid	Phenylacetic acid	human	Not Available	Not Available	Not Available	Not Available	Not Available	C₈H₈O₂	136.052429498		Publications
Orange flavanones	Phenylacetic acid	human	urine	host-gut microbiota co-metabolite	Not Available	Not Available	<1%	C₈H₈O₂	136.052429498	Detailed Intervention Studies	Publications
Black tea Flavan-3-ols	Phenylacetic acid	human	urine	gut microbiota metabolite	Not Available	Not Available	<1%	C₈H₈O₂	136.052429498	Detailed Intervention Studies	Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for Phenylacetic acid