PhytoHub: Showing entry for Homoveratric acid

Homoveratric acid

Identification

PhytoHub ID

PHUB000618

Name

Homoveratric acid

Systematic Name

3,4-Dimethoxyphenylacetic acid

Synonyms

2-(3,4-dimethoxyphenyl)acetic acid
3,4-Dimethoxybenzeneacetic acid
3,4-Dimethoxyphenylacetic acid

CAS Number

Not Available

Average Mass

196.202

Monoisotopic Mass

196.073558866

Chemical Formula

C₁₀H₁₂O₄

IUPAC Name

2-(3,4-dimethoxyphenyl)acetic acid

InChI Key

WUAXWQRULBZETB-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C10H12O4/c1-13-8-4-3-7(6-10(11)12)5-9(8)14-2/h3-5H,6H2,1-2H3,(H,11,12)

SMILES

COC1=CC=C(CC(O)=O)C=C1OC

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.21e+00 g/l
LogS (ALOGPS): -2.21
LogP (ALOGPS): 1.58
Hydrogen Acceptors: 4
Hydrogen Donors: 1
Rotatable Bond Count: 4
Polar Surface Area: 55.760000000000005
Refractivity: 50.292
Polarizability: 19.73541977781273
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -4.5925778261371315
pKa (strongest acidic): 3.861393687418164
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

External Links

PubChem: 7139
Chemistry Dashboard: DTXSID5059086
Phenol-Explorer: 575
FooDB (Compounds): FDB000317
PeakForestCompound: 000480

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
Orange flavanones	Polyphenols	Flavonoids	Flavanones	Show Food Phytochemical

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Benzene and substituted derivatives
Super-class: Benzenoids
Sub-class: Methoxybenzenes
Direct Parent Name: Dimethoxybenzenes
Alternative Parent Names: ["Alkyl aryl ethers", "Anisoles", "Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Phenoxy compounds"]
External Descriptor Annotations: ["monocarboxylic acid"]
Substituent Names: ["Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Dimethoxybenzene", "Ether", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "O-dimethoxybenzene", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol ether", "Phenoxy compound"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

GC-MS	EI-B	positive	Not Available	View Spectrum	(41.0,0.8);(43.0,2.3);(55.0,1.3);(57.0,0.34);(60.0,0.8);(65.0,3.4);(69.0,2.9);(71.0,0.41);(73.0,0.8);(77.0,3.1);(78.0,0.8);(79.0,0.26);(82.0,0.5);(83.0,0.8);(85.0,2.3);(90.0,0.08);(91.0,2.3);(93.0,0.3);(94.0,0.5);(95.0,0.08);(97.0,1.0);(105.0,2.9);(106.0,2.3);(107.0,0.8);(108.0,2.3);(109.0,0.8);(111.0,1.6);(125.0,0.05);(135.0,2.3);(136.0,0.5);(137.0,0.8);(139.0,0.05);(141.0,99.99);(142.0,6.0);(143.0,0.5);(181.0,0.21);(196.0,46.1);(197.0,3.6)
GC-MS	EI-B	positive	Not Available	View Spectrum	(41.0,16.4);(42.0,10.1);(43.0,50.9);(44.0,0.95);(45.0,10.1);(46.0,1.8);(53.0,1.2);(54.0,0.24);(55.0,21.7);(56.0,20.8);(57.0,24.7);(58.0,2.38);(59.0,6.6);(60.0,18.8);(61.0,1.2);(65.0,0.2);(66.0,1.0);(67.0,4.5);(68.0,3.6);(69.0,1.49);(70.0,13.9);(71.0,17.9);(72.0,4.8);(73.0,0.8);(74.0,3.0);(77.0,5.4);(78.0,2.5);(79.0,0.39);(80.0,1.0);(81.0,7.4);(82.0,7.4);(83.0,0.95);(84.0,8.9);(85.0,12.2);(86.0,2.7);(87.0,0.24);(90.0,1.3);(91.0,34.2);(92.0,3.6);(93.0,0.15);(94.0,2.1);(95.0,5.7);(96.0,4.5);(97.0,0.57);(98.0,5.1);(99.0,6.5);(100.0,2.1);(101.0,0.13);(103.0,1.4);(104.0,1.3);(105.0,3.9);(106.0,0.42);(107.0,8.9);(108.0,3.6);(109.0,4.8);(110.0,0.33);(111.0,5.4);(112.0,2.4);(113.0,2.1);(114.0,0.12);(115.0,1.0);(118.0,2.6);(119.0,3.9);(120.0,0.21);(121.0,74.4);(122.0,6.8);(123.0,1.8);(124.0,0.17);(125.0,1.7);(126.0,1.3);(127.0,1.6);(134.0,0.1);(135.0,5.4);(136.0,1.8);(137.0,2.4);(138.0,0.1);(139.0,1.8);(140.0,1.0);(141.0,2.4);(148.0,0.14);(149.0,6.5);(150.0,1.2);(151.0,99.99);(152.0,1.04);(153.0,1.6);(164.0,12.2);(165.0,2.7);(166.0,2.68);(167.0,3.9);(168.0,1.8);(169.0,1.0);(188.0,0.24);(189.0,1.8);(190.0,1.5);(191.0,9.2);(192.0,0.11);(196.0,67.0);(197.0,7.0);(198.0,1.2)
GC-MS	EI-B	positive	Not Available	View Spectrum	(41.0,0.8);(43.0,2.3);(55.0,1.3);(57.0,0.34);(60.0,0.8);(65.0,3.4);(69.0,2.9);(71.0,0.41);(73.0,0.8);(77.0,3.1);(78.0,0.8);(79.0,0.26);(82.0,0.5);(83.0,0.8);(85.0,2.3);(90.0,0.08);(91.0,2.3);(93.0,0.3);(94.0,0.5);(95.0,0.08);(97.0,1.0);(105.0,2.9);(106.0,2.3);(107.0,0.8);(108.0,2.3);(109.0,0.8);(111.0,1.6);(125.0,0.05);(135.0,2.3);(136.0,0.5);(137.0,0.8);(139.0,0.05);(141.0,99.99);(142.0,6.0);(143.0,0.5);(181.0,0.21);(196.0,46.1);(197.0,3.6)
GC-MS	EI-B	positive	Not Available	View Spectrum	(41.0,16.4);(42.0,10.1);(43.0,50.9);(44.0,0.95);(45.0,10.1);(46.0,1.8);(53.0,1.2);(54.0,0.24);(55.0,21.7);(56.0,20.8);(57.0,24.7);(58.0,2.38);(59.0,6.6);(60.0,18.8);(61.0,1.2);(65.0,0.2);(66.0,1.0);(67.0,4.5);(68.0,3.6);(69.0,1.49);(70.0,13.9);(71.0,17.9);(72.0,4.8);(73.0,0.8);(74.0,3.0);(77.0,5.4);(78.0,2.5);(79.0,0.39);(80.0,1.0);(81.0,7.4);(82.0,7.4);(83.0,0.95);(84.0,8.9);(85.0,12.2);(86.0,2.7);(87.0,0.24);(90.0,1.3);(91.0,34.2);(92.0,3.6);(93.0,0.15);(94.0,2.1);(95.0,5.7);(96.0,4.5);(97.0,0.57);(98.0,5.1);(99.0,6.5);(100.0,2.1);(101.0,0.13);(103.0,1.4);(104.0,1.3);(105.0,3.9);(106.0,0.42);(107.0,8.9);(108.0,3.6);(109.0,4.8);(110.0,0.33);(111.0,5.4);(112.0,2.4);(113.0,2.1);(114.0,0.12);(115.0,1.0);(118.0,2.6);(119.0,3.9);(120.0,0.21);(121.0,74.4);(122.0,6.8);(123.0,1.8);(124.0,0.17);(125.0,1.7);(126.0,1.3);(127.0,1.6);(134.0,0.1);(135.0,5.4);(136.0,1.8);(137.0,2.4);(138.0,0.1);(139.0,1.8);(140.0,1.0);(141.0,2.4);(148.0,0.14);(149.0,6.5);(150.0,1.2);(151.0,99.99);(152.0,1.04);(153.0,1.6);(164.0,12.2);(165.0,2.7);(166.0,2.68);(167.0,3.9);(168.0,1.8);(169.0,1.0);(188.0,0.24);(189.0,1.8);(190.0,1.5);(191.0,9.2);(192.0,0.11);(196.0,67.0);(197.0,7.0);(198.0,1.2)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,3.581862082);(49.00727602,1.519803674);(51.02292522,1.292908599);(69.03348852,1.601912451);(95.04913772,1.472645793);(107.0491377,1.848946858);(110.0362272,1.370732686);(111.0440518,2.326660783);(121.0647869,7.405920013);(123.0804361,2.698440268);(135.0440518,2.980197361);(136.0518764,2.081463363);(137.059701,6.248359246);(149.059701,1.666394122);(150.0675256,6.314026435);(151.0389659,2.045009333);(151.0753502,10.57403239);(152.0467905,1.644739515);(152.0831748,4.953770911);(153.0546151,3.682587651);(164.0467905,4.091923603);(165.0546151,2.940343956);(166.0624397,3.177018208);(167.0702643,2.416964923);(168.0780889,1.366736212);(178.0624397,2.464650947);(179.0702643,2.0324269);(180.0417046,3.014525797);(181.0495292,5.10690474);(195.0651784,1.463676157);(196.073003,4.614415023)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(57.03348852,1.082531584);(59.03115062,0.9325555789);(65.03857442,0.8357137736);(67.05422362,0.8322727308);(71.03115062,0.8778159533);(73.01041552,0.893022692);(73.04679982,8.592091049);(75.02606472,3.458747361);(89.04171392,4.940280818);(90.04953852,1.794742243);(91.05736312,1.53099044);(95.04913772,0.9287219739);(117.036628,1.303907284);(121.0647869,2.510740489);(123.0804361,0.8358230774);(137.059701,1.247470308);(149.059701,1.415969989);(150.0675256,1.966378941);(151.0753502,5.64553359);(152.0831748,2.195244494);(179.0702643,2.3792768);(195.0651784,1.425967047);(196.073003,1.372511076);(197.0808276,0.896945304);(223.0784897,1.191195322);(225.0941389,0.8228775456);(238.1019635,1.182306245);(252.0812284,1.263091496);(253.089053,5.534151601);(254.0914401,1.04601708);(268.1125268,0.9725583262)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(44.99710422,2.343637344);(49.00727602,0.9829741919);(51.02292522,0.8364131748);(55.01783932,0.8770788569);(57.03348852,1.247260165);(59.04913772,0.829223198);(69.03348852,1.041452031);(95.04913772,0.9288824852);(107.0491377,1.196370544);(110.0362272,0.8838758775);(111.0440518,1.199032289);(121.0647869,3.478548462);(135.0440518,1.955400185);(136.0518764,1.342169247);(137.059701,3.935264907);(150.0675256,4.163995349);(151.0753502,6.999641589);(152.0467905,1.060560966);(152.0831748,3.330591575);(153.0546151,1.686096968);(164.0467905,1.426201904);(165.0546151,1.529605126);(166.0624397,1.316566493);(167.0702643,0.9137528829);(168.0780889,1.038346953);(178.0624397,2.44015962);(179.0702643,1.195624974);(180.0417046,1.503525599);(181.0495292,3.19858649);(195.0651784,0.9438076882);(196.073003,3.091919751)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9279433785);(55.05422362,1.030818334);(57.01550142,0.8354886723);(57.03348852,0.9482324761);(57.06987282,2.34703606);(59.03115062,2.566672186);(73.01041552,1.920847678);(75.02606472,6.415226579);(76.03388932,1.00852684);(77.04171392,2.632236454);(115.0937474,0.8842251927);(117.0730123,1.737370609);(121.0647869,1.533265675);(131.0886615,4.780927291);(149.059701,1.039531395);(150.0675256,1.31217596);(151.0753502,2.932091415);(152.0831748,1.264075876);(179.0702643,1.695849297);(195.0651784,1.268750593);(196.073003,1.580373911);(197.0808276,1.037517534);(209.0628405,0.7558029134);(223.0784897,1.484980288);(239.0734038,1.841994579);(252.0812284,0.7953565789);(253.089053,3.482924878);(254.0968776,2.025897438);(255.1047022,1.056865559);(294.128176,1.020743101);(295.1360006,2.285902458)
LC-MS/MS	Quattro_QQQ	Negative	low	View Spectrum	(121.205,3.976);(136.203,100.0);(151.204,36.667)
LC-MS/MS	Quattro_QQQ	Negative	med	View Spectrum	(93.322,9.786);(121.213,100.0);(136.188,17.516)
LC-MS/MS	Quattro_QQQ	Negative	high	View Spectrum	(41.652,8.791);(65.441,4.224);(93.306,93.407);(121.182,100.0);(136.18,4.19)
LC-MS/MS	EI-B (HITACHI M-52)	Positive	Not Available	View Spectrum	(41.0,0.008008008);(43.0,0.023023023);(55.0,0.013013013);(57.0,0.003003003);(60.0,0.008008008);(65.0,0.034034034);(69.0,0.029029029);(71.0,0.004004004);(73.0,0.008008008);(77.0,0.031031031);(78.0,0.008008008);(79.0,0.003003003);(82.0,0.005005005);(83.0,0.008008008);(85.0,0.023023023);(90.0,0.001001001);(91.0,0.023023023);(93.0,0.003003003);(94.0,0.005005005);(95.0,0.001001001);(97.0,0.01001001);(105.0,0.029029029);(106.0,0.023023023);(107.0,0.008008008);(108.0,0.023023023);(109.0,0.008008008);(111.0,0.016016016);(125.0,0.001001001);(135.0,0.023023023);(136.0,0.005005005);(137.0,0.008008008);(139.0,0.001001001);(141.0,1.0);(142.0,0.0600600601);(143.0,0.005005005);(181.0,0.002002002);(196.0,0.4614614615);(197.0,0.036036036)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.00359,10.3);(65.00245,2.5);(93.03449,100.0);(121.02945,90.9)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(121.02908,19.7);(136.05316,100.0);(151.07797,3.4)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(39.02057,1.7);(41.03837,2.5);(43.01682,3.4);(45.03207,4.4);(51.02295,5.1);(57.03994,1.8);(64.0304,1.2);(65.03818,7.9);(66.0473,1.6);(67.05447,2.2);(76.02907,1.9);(77.03835,51.4);(78.04608,21.3);(79.05341,23.9);(82.05179,2.0);(89.0385,14.8);(90.04599,21.4);(91.0538,20.2);(94.04154,8.8);(105.03292,29.4);(106.04121,16.9);(107.04868,100.0);(108.05646,16.9);(109.01805,2.4);(118.03964,3.8);(121.02685,1.4);(122.03501,10.9);(123.04191,5.6);(133.02871,1.9);(135.04413,8.1);(136.0513,2.6);(137.05915,9.9);(151.07431,9.4)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(59.04916,1.6);(78.04809,1.4);(79.05384,1.9);(80.06212,1.2);(90.04602,1.7);(91.05295,3.6);(94.0409,1.2);(105.0336,1.9);(106.0402,2.6);(107.0486,9.0);(108.05688,7.0);(118.04051,1.1);(135.04266,2.4);(136.05054,1.6);(137.05992,10.0);(151.07556,100.0);(182.05709,3.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(107.04714,1.2);(137.05847,3.2);(151.07533,100.0);(169.07076,1.4);(182.05622,5.1)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.00296,1.1);(93.03398,5.1);(121.02961,100.0);(136.05252,27.5)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(19.01838972,0.1113683797);(44.99765427,0.0804805944);(57.03403978,0.0909992351);(67.01838972,0.0379747329);(71.01330434,0.1769391352);(71.04968984,0.1704240181);(81.03403978,0.0144372734);(85.0289544,0.1002347615);(109.0289544,0.0627186136);(111.0446045,0.0117832747);(113.0602545,0.0627726678);(121.0289544,0.0448248982);(123.0446045,0.0724997613);(123.08099,0.0268378024);(125.023869,0.0419186929);(127.0395191,0.1080353829);(127.0759046,0.0513758419);(133.0289544,0.0119877505);(137.0602545,0.1119902192);(139.0395191,0.0883722577);(141.0551691,0.1690453819);(149.0602545,0.6814144495);(151.0395191,0.0453638106);(153.0551691,0.0289493149);(153.0915547,2.09007132);(163.0395191,0.226030902);(167.0708192,0.7159989823);(171.0657338,0.0749539432);(179.0708192,40.68893673);(181.0500838,0.3004433224);(197.0813839,53.50081655)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(19.01838972,0.1663311305);(57.03403978,0.1799319573);(67.01838972,0.3694898288);(71.01330434,0.3373168724);(71.04968984,0.3356815767);(73.06533991,0.3570293747);(85.0289544,0.4658173784);(93.03403978,0.2404437741);(95.04968984,0.2442449916);(107.0496898,0.3032854135);(109.0289544,0.2106803642);(111.0446045,0.1853872726);(113.0602545,0.191376521);(121.0289544,0.2854176092);(123.0446045,0.7594292461);(123.08099,0.2985395136);(127.0759046,0.2499494037);(133.0289544,0.6044752706);(137.0602545,1.190904881);(139.0395191,0.7274388793);(141.0551691,0.3430881061);(149.0602545,2.196525016);(151.0395191,0.2605204805);(153.0551691,0.1929294672);(153.0915547,9.426947588);(163.0395191,0.7388497372);(167.0708192,1.116243669);(171.0657338,0.2290168663);(179.0708192,43.74326924);(181.0500838,0.6750761725);(197.0813839,33.3743624)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(27.0234751,1.535201171);(41.03912516,1.500693095);(44.99765427,1.700374768);(51.0234751,6.986126727);(57.03403978,0.7718907536);(67.01838972,1.937777913);(67.05477522,1.195022363);(71.01330434,2.964112271);(81.03403978,3.347188251);(85.0289544,3.324201524);(93.03403978,2.219310136);(95.01330434,1.37919055);(95.04968984,2.534012315);(107.0496898,3.26908164);(109.0289544,1.767365271);(111.0446045,2.252341704);(121.0289544,1.681893341);(123.0446045,1.115485581);(123.08099,3.768203462);(137.0602545,15.31243134);(139.0395191,0.6142059394);(141.0551691,1.302086991);(149.0602545,8.730400272);(151.0395191,3.77464751);(153.0915547,5.163173985);(163.0395191,3.803954549);(167.0708192,3.834006721);(171.0657338,0.7234522361);(179.0708192,4.722155365);(181.0500838,4.077490119);(197.0813839,2.692522133)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(15.0234751,0.0475484175);(17.00273965,0.1942674656);(55.01838972,0.0964138766);(57.03403978,0.0374035572);(65.03912516,0.0051633778);(69.03403978,0.0176933796);(81.03403978,0.0043610689);(83.01330434,0.008097368);(85.0289544,0.0177073528);(92.99765427,0.0027577378);(93.03403978,0.0100512839);(95.04968984,0.0187258091);(109.0289544,0.0122003769);(111.0446045,0.1727622501);(121.0653399,0.5197962984);(123.008219,0.0039015908);(125.023869,0.0254233556);(125.0602545,0.0517236096);(135.0446045,3.172795465);(137.023869,0.0078440919);(139.0395191,0.0755702041);(147.0446045,0.0249797062);(149.023869,0.0229813948);(151.0395191,0.0323143999);(151.0759046,30.45970766);(161.023869,0.011151216);(165.0551691,0.3518928396);(169.0500838,0.3426218405);(177.0551691,3.179144055);(179.0344337,0.6993046358);(195.0657338,60.37369432)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(15.0234751,0.1163289041);(17.00273965,0.2859649867);(55.01838972,0.1229100481);(59.01330434,0.0735176738);(65.03912516,0.3234927386);(69.03403978,0.1331246413);(83.01330434,0.0755797725);(92.99765427,0.1205983954);(93.03403978,0.1853704317);(95.04968984,1.594958562);(105.0340398,0.1553819462);(107.0133043,0.1558684344);(109.0289544,0.6701275927);(111.0446045,0.1156720327);(121.0289544,0.1654005894);(121.0653399,2.765268613);(123.008219,0.0552016178);(125.0602545,0.2105234726);(135.0446045,12.25277543);(137.023869,1.522760553);(139.0395191,1.928995754);(147.0446045,0.3877867848);(149.023869,0.9090372742);(151.0395191,0.1164863109);(151.0759046,24.07940156);(161.023869,0.4703691609);(165.0551691,2.23146696);(169.0500838,0.543284499);(177.0551691,5.320619846);(179.0344337,6.40662712);(195.0657338,36.50509829)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(39.0234751,0.9261458967);(55.01838972,7.346671168);(59.01330434,4.900791109);(65.03912516,1.313110054);(69.03403978,0.9302338916);(81.03403978,0.9770746284);(83.01330434,0.9438654132);(91.01838972,1.434577905);(92.99765427,1.853787979);(93.03403978,2.690600724);(95.04968984,2.739440942);(105.0340398,1.020244274);(107.0133043,3.42249315);(109.0289544,3.162791598);(119.0133043,2.658622243);(121.0289544,4.627647138);(121.0653399,3.643058129);(123.008219,3.138290716);(125.023869,0.9491019377);(131.0133043,1.52413957);(135.0446045,12.52180285);(137.023869,3.232452821);(139.0395191,3.952698122);(147.0446045,3.368608865);(149.023869,10.03130186);(151.0759046,1.844500619);(161.023869,1.759251392);(165.0551691,2.61341736);(177.0551691,3.281099415);(179.0344337,6.156389778);(195.0657338,1.035788446)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(137.05971,33.86);(137.05971,33.86);(137.05971,33.86);(137.05971,33.86);(137.05971,33.86);(137.05971,33.86);(151.07536,55.76);(151.07536,55.76);(151.07536,55.76);(151.07536,55.76);(179.07027,33.92);(179.07027,33.92);(179.07027,33.92);(179.07027,33.92);(179.07027,33.92);(197.08084,100.0);(197.08084,100.0);(197.08084,100.0);(197.08084,100.0);(197.08084,100.0);(197.08084,100.0);(197.08084,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(65.03858,3.73);(93.03349,6.35);(93.03349,6.35);(93.03349,6.35);(95.04914,3.74);(95.04914,3.74);(95.04914,3.74);(95.04914,3.74);(107.04914,3.18);(107.04914,3.18);(121.06479,5.03);(121.06479,5.03);(123.08044,9.84);(123.08044,9.84);(135.04406,4.48);(135.04406,4.48);(135.04406,4.48);(137.05971,15.65);(137.05971,15.65);(137.05971,15.65);(137.05971,15.65);(137.05971,15.65);(137.05971,15.65);(151.07536,100.0);(151.07536,100.0);(151.07536,100.0);(151.07536,100.0);(165.05462,4.0);(165.05462,4.0);(165.05462,4.0);(165.05462,4.0);(165.05462,4.0);(197.08084,17.96);(197.08084,17.96);(197.08084,17.96);(197.08084,17.96);(197.08084,17.96);(197.08084,17.96);(197.08084,17.96)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(49.00728,10.2);(51.02293,29.15);(65.03858,38.85);(69.03349,13.79);(79.01784,11.12);(79.01784,11.12);(81.03349,20.25);(81.03349,20.25);(83.04914,11.52);(83.04914,11.52);(91.01784,12.29);(93.03349,28.22);(93.03349,28.22);(93.03349,28.22);(95.04914,21.45);(95.04914,21.45);(95.04914,21.45);(95.04914,21.45);(105.03349,12.39);(107.04914,36.9);(107.04914,36.9);(109.02841,15.69);(109.06479,10.4);(109.06479,10.4);(109.06479,10.4);(121.06479,27.48);(121.06479,27.48);(123.08044,11.37);(123.08044,11.37);(135.04406,27.21);(135.04406,27.21);(135.04406,27.21);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(151.03897,15.42);(151.03897,15.42);(151.07536,92.29);(151.07536,92.29);(151.07536,92.29);(151.07536,92.29);(181.04954,9.97);(181.04954,9.97);(181.04954,9.97);(181.04954,9.97);(181.04954,9.97);(181.04954,9.97);(181.04954,9.97);(181.04954,9.97)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(135.04515,18.48);(151.07645,100.0);(151.07645,100.0);(151.07645,100.0);(151.07645,100.0);(195.06628,16.7);(195.06628,16.7);(195.06628,16.7);(195.06628,16.7)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(41.00329,44.48);(59.01385,100.0);(135.04515,85.17);(151.07645,62.82);(151.07645,62.82);(151.07645,62.82);(151.07645,62.82);(195.06628,37.34);(195.06628,37.34);(195.06628,37.34);(195.06628,37.34)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00329,11.0);(53.00329,12.37);(55.01894,36.94);(55.01894,36.94);(57.03459,10.61);(79.01894,8.01);(83.01385,8.79);(95.01385,13.91);(95.05024,10.0);(95.05024,10.0);(107.05024,8.41);(119.01385,6.88);(119.01385,6.88);(121.0295,20.98);(123.00877,13.29);(123.00877,13.29);(123.04515,17.86);(123.04515,17.86);(123.04515,17.86);(125.02442,6.97);(125.02442,6.97);(125.02442,6.97);(125.0608,15.19);(125.0608,15.19);(135.00877,7.66);(135.04515,100.0);(149.02442,10.3);(149.02442,10.3);(151.04007,12.62);(151.04007,12.62);(151.04007,12.62)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

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
	Orange flavanones		Homoveratric acid	Not Available	Not Available	Not Available	Not Available	Not Available	Not Available	C₁₀H₁₂O₄	196.073558866	Detailed Intervention Studies

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for Homoveratric acid