PhytoHub: Showing entry for 3',4'-Dimethoxyphenylpropanoic acid

3',4'-Dimethoxyphenylpropanoic acid

Identification

PhytoHub ID

PHUB002451

Name

3',4'-Dimethoxyphenylpropanoic acid

Systematic Name

3',4'-Dimethoxyphenylpropanoic acid

Synonyms

Dihydrodimethoxycinnamic acid

CAS Number

Not Available

Average Mass

210.229

Monoisotopic Mass

210.089208931

Chemical Formula

C₁₁H₁₄O₄

IUPAC Name

3-(3,4-dimethoxyphenyl)propanoic acid

InChI Key

LHHKQWQTBCTDQM-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C11H14O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3,5,7H,4,6H2,1-2H3,(H,12,13)

SMILES

COC1=C(OC)C=C(CCC(O)=O)C=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 6.82e-01 g/l
LogS (ALOGPS): -2.49
LogP (ALOGPS): 1.84
Hydrogen Acceptors: 4
Hydrogen Donors: 1
Rotatable Bond Count: 5
Polar Surface Area: 55.760000000000005
Refractivity: 54.89300000000001
Polarizability: 21.93518273200865
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -4.592337728059554
pKa (strongest acidic): 4.05127548403869
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

External Links

No external links

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
Coffee Chlorogenic acids	Polyphenols	Phenolic acids	Hydroxycinnamic acids	Show Food Phytochemical

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

GC-MS	EI-B	positive	Not Available	View Spectrum	(39.0,2.7);(40.0,3.5);(41.0,26.4);(42.0,2.59);(43.0,99.99);(44.0,18.3);(45.0,22.9);(46.0,0.27);(53.0,2.1);(54.0,3.6);(55.0,42.1);(56.0,4.55);(57.0,54.5);(58.0,48.7);(59.0,13.0);(60.0,4.51);(61.0,4.0);(65.0,1.6);(66.0,1.3);(67.0,1.17);(68.0,9.2);(69.0,32.2);(70.0,28.6);(71.0,4.02);(72.0,11.1);(73.0,20.7);(74.0,7.1);(77.0,0.32);(78.0,1.8);(79.0,2.7);(80.0,2.6);(81.0,1.34);(82.0,10.8);(83.0,17.9);(84.0,17.5);(85.0,2.37);(86.0,4.5);(87.0,5.4);(88.0,1.8);(91.0,0.67);(92.0,2.7);(93.0,2.5);(94.0,2.6);(95.0,1.34);(96.0,8.0);(97.0,11.6);(98.0,9.8);(99.0,1.34);(100.0,3.6);(101.0,3.1);(103.0,2.1);(104.0,0.13);(105.0,4.0);(106.0,2.7);(107.0,4.2);(108.0,0.31);(109.0,5.8);(110.0,5.4);(111.0,6.0);(112.0,0.5);(113.0,4.5);(114.0,2.9);(119.0,3.6);(120.0,0.18);(121.0,64.4);(122.0,6.3);(123.0,4.4);(124.0,0.22);(125.0,3.2);(126.0,2.1);(127.0,1.8);(128.0,0.16);(129.0,1.4);(131.0,2.7);(133.0,1.8);(134.0,1.7);(135.0,8.6);(137.0,2.3);(138.0,2.1);(139.0,0.18);(140.0,1.4);(141.0,4.6);(142.0,1.6);(149.0,1.25);(150.0,2.7);(151.0,53.7);(152.0,6.3);(180.0,1.16);(181.0,2.2);(194.0,11.6);(195.0,2.0);(210.0,2.79);(211.0,4.5);(212.0,1.1)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,6.73376069);(59.01275342,1.27309668);(107.0491377,1.420321714);(121.0647869,4.420889182);(133.0647869,1.21527279);(135.0440518,1.74321736);(135.0804361,2.847776045);(137.059701,2.336887041);(138.0675256,2.078140917);(149.059701,3.464137823);(150.0675256,3.693791189);(151.0753502,10.63616402);(162.0675256,1.29788627);(163.0753502,2.305572605);(164.0831748,6.201568834);(165.0546151,2.098609669);(165.0909994,5.354551898);(166.0624397,1.582133002);(166.098824,3.315031032);(167.0702643,2.896932978);(178.0624397,2.298966691);(179.0702643,2.465647904);(180.0780889,2.494770581);(181.0859135,1.472924928);(182.0937381,1.673764709);(192.0780889,2.561829831);(193.0859135,3.807855346);(194.0573538,3.499315581);(195.0651784,6.170789138);(209.0808276,1.521419292);(210.0886522,5.116974265)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(27.0234751,0.0992441765);(44.99765427,0.1022897217);(55.01838972,0.4663619676);(71.01330434,0.3760152159);(71.04968984,0.1609620822);(73.0289544,0.9760716044);(85.0289544,0.1127104299);(95.01330434,0.0963906576);(99.04460446,0.0828257362);(123.0446045,0.0959473072);(133.0653399,0.2244172426);(135.08099,0.1644920262);(137.0602545,0.0945540122);(139.0759046,0.7245258458);(141.0551691,0.1374979946);(149.0602545,0.1370563187);(151.0395191,0.1348767199);(151.0759046,0.0995535246);(153.0551691,0.1545193184);(155.0708192,0.1296065199);(161.0602545,0.6394745381);(163.0759046,1.671520981);(165.0551691,0.0867874743);(165.0915547,9.678683901);(167.1072047,0.9142340847);(177.0551691,0.419906236);(179.0708192,1.34082006);(181.0864693,0.599931405);(193.0864693,35.1335918);(195.0657338,0.4875898196);(211.097034,44.45754128)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(27.0234751,0.5798203373);(53.03912516,0.3319436459);(55.01838972,1.616240649);(71.01330434,1.198370207);(73.0289544,2.700315585);(73.06533991,0.2879241897);(97.0289544,0.3714792346);(109.0653399,0.5283574623);(119.0496898,0.3616112948);(123.0446045,0.5703228222);(133.0653399,1.384086768);(135.0446045,0.3937486307);(135.08099,2.263998186);(137.0602545,0.6696726486);(139.0759046,1.490897649);(147.0446045,0.396989998);(149.0602545,0.9957979775);(151.0395191,0.3013144022);(151.0759046,0.6268104396);(153.0551691,0.845970583);(161.0602545,1.490390577);(163.0759046,3.430940632);(165.0551691,0.4627575226);(165.0915547,29.07274426);(167.1072047,2.250672867);(177.0551691,0.9808257287);(179.0708192,2.108040167);(181.0864693,0.5669538186);(193.0864693,24.83428661);(195.0657338,0.7210633343);(211.097034,16.16565177)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(27.0234751,5.55066745);(29.03912516,0.8246562791);(44.99765427,0.9411919876);(51.0234751,7.386206741);(53.03912516,3.195138225);(55.01838972,2.075713696);(71.01330434,1.898191542);(73.0289544,1.896673647);(77.03912516,2.281483762);(79.05477522,3.139213725);(81.03403978,1.101313723);(95.01330434,3.018958931);(97.0289544,1.223326298);(107.0496898,3.033946272);(109.0653399,3.257809687);(119.0496898,2.008466051);(121.0653399,2.142338892);(123.0446045,2.561225153);(133.0653399,12.09892873);(135.08099,6.632347328);(137.0602545,0.9618068649);(139.0759046,1.495477546);(149.0602545,10.02174746);(151.0759046,5.211101456);(161.0602545,0.8158558746);(163.0759046,4.882309607);(165.0551691,1.162586296);(165.0915547,5.702596679);(167.1072047,0.7979450794);(177.0551691,1.376113723);(195.0657338,1.304661296)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(17.00273965,0.2317292874);(31.01838972,0.2514800006);(44.99765427,0.1611361591);(55.01838972,0.1069957827);(57.03403978,0.0446741091);(69.03403978,0.018880582);(71.01330434,0.0215067593);(111.0446045,0.174579242);(121.0289544,0.0195319397);(123.0446045,0.0168513792);(133.0653399,0.188319388);(135.08099,0.1710751394);(137.0602545,0.1330711271);(139.0395191,0.0303967965);(147.0446045,0.0592786454);(149.0602545,2.011694085);(153.0551691,0.0928999025);(161.0602545,0.1764249132);(163.0395191,0.0572550721);(163.0759046,0.7981359706);(165.0551691,0.0381442709);(165.0915547,11.06754683);(175.0395191,0.0253801688);(177.0551691,0.7016746526);(179.0344337,0.0432077162);(179.0708192,0.4348935384);(181.0500838,0.102276386);(183.0657338,0.4274104708);(191.0708192,3.775352983);(193.0500838,1.681992635);(209.0813839,76.93620407)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(17.00273965,0.2809354249);(31.01838972,0.2074792412);(44.99765427,1.092331208);(107.0496898,0.21349032);(109.0653399,0.6912717099);(119.0133043,0.2279414076);(121.0289544,1.210025409);(123.0446045,0.7369032277);(133.0653399,1.700267761);(135.0446045,0.1562599808);(135.08099,1.050927869);(137.0602545,0.1982778719);(147.0446045,1.152193768);(149.023869,0.4170518943);(149.0602545,9.586508997);(151.0395191,2.859065974);(153.0551691,1.925276398);(161.0602545,1.214555468);(163.0395191,1.749080462);(163.0759046,2.083396182);(165.0915547,11.35491338);(175.0395191,0.8923794537);(177.0187836,0.3818008128);(177.0551691,2.348243882);(179.0344337,0.2673525711);(179.0708192,1.948647276);(181.0500838,0.7438098308);(183.0657338,0.5899387309);(191.0708192,4.939976048);(193.0500838,12.46329426);(209.0813839,35.31640318)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(44.99765427,6.05407726);(55.01838972,7.095119146);(59.01330434,1.823284713);(105.0340398,2.826729657);(107.0133043,1.088034355);(107.0496898,3.669834684);(109.0653399,1.531171238);(119.0133043,1.806595652);(119.0496898,1.133174917);(121.0289544,5.698134624);(123.0446045,2.760592495);(133.0289544,2.788787526);(133.0653399,2.728628804);(135.0446045,2.697676846);(135.08099,1.300631366);(137.023869,2.599935158);(147.008219,2.204631907);(147.0446045,2.87261267);(149.023869,3.589594299);(149.0602545,9.044550268);(151.0395191,3.590248115);(153.0551691,2.531391304);(159.0446045,1.009155184);(161.023869,1.385022918);(161.0602545,1.914627519);(163.0395191,11.32052615);(175.0395191,1.690377186);(177.0187836,2.713166958);(179.0708192,1.030720539);(191.0708192,1.571996966);(193.0500838,5.928969573)

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
	Coffee Chlorogenic acids		3',4'-Dimethoxyphenylpropanoic acid	human	plasma	host-gut microbiota co-metabolite	5h-8h	Not Available	Not Available	C₁₁H₁₄O₄	210.089208931	Detailed Intervention Studies	Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

Back

Showing entry for 3',4'-Dimethoxyphenylpropanoic acid