3-(3'-hydroxy-4'-methoxyphenyl)propanoic acid
Showing entry for 3-(3'-hydroxy-4'-methoxyphenyl)propanoic acid
Identification
- PhytoHub ID
- PHUB002140
- Name
- 3-(3'-hydroxy-4'-methoxyphenyl)propanoic acid
- Systematic Name
- Not Available
- Synonyms
- 3-(3 '-Hydroxy-4'-methoxyphenyl)propionic acid
- CAS Number
- Not Available
- Average Mass
- 196.202
- Monoisotopic Mass
- 196.073558866
- Chemical Formula
- C10H12O4
- IUPAC Name
- 3-(3-hydroxy-4-methoxyphenyl)propanoic acid
- InChI Key
- ZVIJTQFTLXXGJA-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C10H12O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13)
- SMILES
COC1=C(O)C=C(CCC(O)=O)C=C1
- Structure
Structure for 3-(3'-hydroxy-4'-methoxyphenyl)propanoic acid
Calculated Properties
- Solubility (ALOGPS)
- 1.33e+00 g/l
- LogS (ALOGPS)
- -2.17
- LogP (ALOGPS)
- 1.04
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 4
- Polar Surface Area
- 66.75999999999999
- Refractivity
- 50.4107
- Polarizability
- 19.957059138495264
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -4.890869696049996
- pKa (strongest acidic)
- 3.952397858159392
- 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 | |
|---|---|---|---|---|
| Orange flavanones | Polyphenols | Flavonoids | Flavanones | 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", "Alkyl aryl ethers", "Anisoles", "Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Methoxybenzenes", "Methoxyphenols", "Monocarboxylic acids and derivatives", "Organic oxides", "Phenoxy compounds"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3-phenylpropanoic-acid", "Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Benzenoid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Ether", "Hydrocarbon derivative", "Methoxybenzene", "Methoxyphenol", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Phenol ether", "Phenoxy compound"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (43.98927962,1.366248452);(44.99710422,6.622324973);(51.02292522,1.205227574);(59.01275342,1.334953881);(93.03348852,1.394289002);(107.0491377,2.318373726);(109.0284026,1.387463964);(109.0647869,1.391478748);(111.0440518,1.494488598);(121.0284026,2.018315937);(122.0362272,1.997254421);(123.0440518,3.704443421);(124.0518764,3.138729081);(125.059701,1.299098538);(135.0440518,2.38247386);(136.0518764,3.962580839);(137.059701,12.06152628);(148.0518764,1.551630543);(149.059701,3.644454261);(150.0675256,8.351630441);(151.0753502,6.231892173);(152.0831748,4.617193871);(165.0546151,1.294843603);(166.0624397,1.493852139);(168.0780889,1.241990473);(178.0624397,3.516757364);(179.0702643,4.774584874);(180.0417046,1.598167425);(181.0495292,3.490434059);(195.0651784,1.820538432);(196.073003,7.292759041) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (59.03115062,1.525218647);(71.03115062,0.8298741562);(72.03897522,0.7075162735);(73.01041552,1.477318698);(73.04679982,12.04204622);(74.04796012,1.030392573);(75.02606472,4.568077852);(89.04171392,6.668150057);(90.04953852,1.690114661);(91.05736312,1.447375609);(117.036628,0.8430931287);(193.0679264,1.22208799);(197.0992248,0.7292696145);(207.0835756,1.32090537);(209.0992248,2.75556894);(221.0992248,0.8377563595);(223.114874,2.873836688);(239.1097881,0.7075673808);(251.1097881,3.392407474);(252.1122318,0.6789236562);(266.0968776,0.7004935327);(267.1047022,2.680741627);(268.1125268,2.703632382);(269.1203514,1.469468266);(281.1023643,0.9372754719);(295.1180135,1.457277462);(324.1207522,1.210911261);(325.1285768,6.822232611);(326.1305793,1.8722082);(327.1282953,0.7472935388);(340.1520506,0.7793327574) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (43.98927962,0.8343660231);(44.99710422,3.266524667);(59.01275342,0.9768531406);(93.03348852,1.014020054);(107.0491377,1.683750792);(109.0284026,1.286677835);(109.0647869,1.01197625);(111.0440518,1.16226673);(121.0284026,1.804693478);(122.0362272,1.508729641);(123.0440518,2.853272969);(124.0518764,2.33398735);(125.059701,1.124892135);(135.0440518,1.014620322);(136.0518764,2.898284305);(137.059701,8.600326894);(149.059701,2.396005811);(150.0675256,5.038148372);(151.0753502,4.325226767);(152.0831748,2.846765292);(164.0467905,0.8363885979);(165.0546151,0.9460748026);(166.0624397,1.094666779);(167.0702643,0.8453825431);(168.0780889,0.9074577729);(178.0624397,3.423959155);(179.0702643,2.105569056);(180.0417046,1.171659954);(181.0495292,2.468846675);(195.0651784,1.330172643);(196.073003,5.53635992) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (27.0234751,0.1203510476);(44.99765427,0.1016951376);(55.01838972,0.4637251856);(57.03403978,0.3874402097);(71.01330434,0.3737152438);(71.04968984,0.1470551228);(73.0289544,0.9728019583);(75.04460446,0.3118239186);(85.0289544,0.111940246);(95.01330434,0.1133414838);(99.04460446,0.0808953016);(119.0496898,0.1127933976);(121.0653399,0.1326748836);(123.0446045,1.621920159);(125.0602545,0.7283268516);(135.0446045,0.1092543182);(137.0602545,0.1052657083);(147.0446045,0.3154788722);(149.0602545,1.49539279);(151.0395191,0.0937060361);(151.0759046,9.702441101);(153.0551691,0.1299509491);(153.0915547,0.9440095333);(161.0602545,0.2662201107);(163.0395191,0.1968897508);(165.0551691,0.8057349615);(167.0708192,0.5687599242);(169.0500838,0.078853395);(179.0708192,35.05489485);(181.0500838,0.2984281476);(197.0813839,44.0542194) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (27.0234751,0.6002431237);(53.03912516,0.7341782884);(55.01838972,1.544222943);(57.03403978,1.265028969);(71.01330434,1.145956857);(73.0289544,2.605028126);(81.03403978,0.4991376226);(83.04968984,0.5144424176);(95.01330434,0.5158541977);(97.0289544,0.5915031396);(99.04460446,0.654840857);(119.0496898,0.6544820422);(121.0653399,3.892759664);(123.0446045,3.80494648);(123.08099,0.5152728629);(125.0602545,1.382400844);(133.0653399,0.5155820299);(135.0446045,0.7388440827);(137.0602545,0.8314399455);(147.0446045,0.6904918929);(149.0602545,3.506966222);(151.0759046,26.95614348);(153.0551691,0.6036192629);(153.0915547,2.02850551);(161.0602545,0.7108928838);(163.0395191,0.4294897704);(165.0551691,1.589134929);(167.0708192,2.09037617);(179.0708192,22.95496948);(181.0500838,0.429056009);(197.0813839,15.00418989) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.0234751,6.047913847);(51.0234751,8.495055677);(53.03912516,2.895292764);(55.01838972,2.038578269);(57.03403978,1.061391637);(67.01838972,1.181044468);(71.01330434,2.011724212);(73.0289544,2.105593559);(77.03912516,4.347963349);(79.05477522,5.424305533);(81.03403978,1.383273669);(93.03403978,2.975591362);(95.01330434,2.060068343);(105.0340398,1.840120894);(107.0496898,2.027852991);(109.0289544,1.745612737);(119.0496898,6.30047166);(121.0289544,1.384533912);(121.0653399,6.046092123);(123.0446045,7.559590145);(125.0602545,2.019403605);(133.0289544,1.743253712);(133.0653399,3.896223395);(135.0446045,5.397147363);(135.08099,0.9657391512);(137.0602545,3.656048722);(149.0602545,4.012454906);(151.0759046,6.406216545);(153.0915547,0.9847933601);(179.0708192,0.994815184);(181.0500838,0.9918329083) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (15.0234751,0.0570290416);(17.00273965,0.2330022311);(31.01838972,0.2559295098);(41.00273965,0.0685923854);(44.99765427,0.1619195301);(55.01838972,0.2413808679);(57.03403978,0.1224263861);(59.04968984,0.0339371858);(69.03403978,0.0403444702);(71.01330434,0.0764110166);(73.0289544,0.0428721979);(119.0496898,0.1070056773);(121.0289544,0.0379298255);(121.0653399,0.1054063347);(123.0446045,0.1933444255);(133.0653399,0.137424757);(135.0446045,1.177176425);(139.0395191,0.0530721053);(147.0446045,0.1775440835);(149.0602545,0.8121642729);(151.0395191,0.0543438451);(151.0759046,11.91869843);(153.0551691,0.1183014693);(163.0395191,0.3696002891);(165.0187836,0.0417641778);(165.0551691,0.3886372033);(167.0344337,0.0988594062);(169.0500838,0.402820582);(177.0551691,4.129483161);(179.0344337,0.8828129689);(195.0657338,77.45976574) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (17.00273965,0.316111978);(31.01838972,0.2407030784);(44.99765427,1.193956299);(95.04968984,0.3110691392);(97.0289544,0.2186793457);(107.0133043,0.2422883538);(109.0653399,0.3173600277);(119.0496898,1.286512585);(121.0289544,1.182713159);(121.0653399,0.9217722161);(123.0446045,0.9046379852);(133.0289544,0.448384003);(133.0653399,0.2869339874);(135.0446045,7.66799918);(137.023869,0.7432675506);(139.0395191,0.6310136027);(147.0446045,1.399515699);(149.023869,0.6579300228);(149.0602545,2.534753945);(151.0395191,0.8524133599);(151.0759046,15.1500357);(153.0551691,1.128551282);(161.023869,0.5839157325);(163.0395191,1.722572691);(165.0187836,0.2891362005);(165.0551691,1.551225224);(167.0344337,0.8044147377);(169.0500838,0.5666268603);(177.0551691,6.361322709);(179.0344337,7.768891383);(195.0657338,41.71529196) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,3.073443481);(44.99765427,8.010434789);(55.01838972,3.897662243);(71.01330434,2.156318799);(77.03912516,1.282278069);(79.05477522,1.092875368);(105.0340398,2.296616615);(107.0133043,3.404908132);(107.0496898,1.140152314);(119.0133043,1.398596153);(119.0496898,4.241233403);(121.0289544,3.798713237);(121.0653399,2.809503948);(123.0446045,3.404288671);(131.0133043,2.658526568);(133.0289544,2.438002034);(135.008219,0.9940373227);(135.0446045,14.10577168);(137.023869,2.068943395);(139.0395191,1.091011345);(147.0446045,4.737796178);(149.023869,3.811594128);(149.0602545,1.484287748);(151.0395191,1.621941078);(151.0759046,1.998707953);(161.023869,3.61896017);(163.0395191,1.761340762);(165.0551691,2.231596125);(177.0551691,4.834193089);(179.0344337,7.264480236);(195.0657338,1.271784962) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (109.06479,15.58);(109.06479,15.58);(109.06479,15.58);(109.06479,15.58);(109.06479,15.58);(109.06479,15.58);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(149.05971,14.68);(149.05971,14.68);(149.05971,14.68);(149.05971,14.68);(149.05971,14.68);(151.07536,57.26);(151.07536,57.26);(151.07536,57.26);(151.07536,57.26);(151.07536,57.26);(151.07536,57.26);(151.07536,57.26);(151.07536,57.26);(151.07536,57.26);(161.05971,10.67);(161.05971,10.67);(179.07027,88.01);(179.07027,88.01);(179.07027,88.01);(179.07027,88.01);(179.07027,88.01);(179.07027,88.01);(179.07027,88.01);(179.07027,88.01);(197.08084,24.6);(197.08084,24.6);(197.08084,24.6);(197.08084,24.6);(197.08084,24.6);(197.08084,24.6);(197.08084,24.6) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (57.03349,11.55);(57.03349,11.55);(67.05423,5.14);(67.05423,5.14);(93.03349,9.2);(93.03349,9.2);(93.03349,9.2);(93.03349,9.2);(93.03349,9.2);(95.04914,11.48);(95.04914,11.48);(95.04914,11.48);(95.04914,11.48);(95.04914,11.48);(107.04914,12.17);(107.04914,12.17);(107.04914,12.17);(107.04914,12.17);(107.04914,12.17);(109.02841,12.4);(109.02841,12.4);(109.02841,12.4);(109.06479,31.73);(109.06479,31.73);(109.06479,31.73);(109.06479,31.73);(109.06479,31.73);(109.06479,31.73);(111.04406,10.88);(111.04406,10.88);(111.04406,10.88);(111.04406,10.88);(111.04406,10.88);(119.04914,6.03);(119.04914,6.03);(123.04406,13.3);(123.04406,13.3);(123.04406,13.3);(123.04406,13.3);(123.04406,13.3);(123.04406,13.3);(123.04406,13.3);(125.05971,22.85);(125.05971,22.85);(125.05971,22.85);(125.05971,22.85);(125.05971,22.85);(125.05971,22.85);(125.05971,22.85);(125.05971,22.85);(125.05971,22.85);(127.07536,4.94);(127.07536,4.94);(127.07536,4.94);(127.07536,4.94);(127.07536,4.94);(127.07536,4.94);(127.07536,4.94);(127.07536,4.94);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(147.04406,7.05);(147.04406,7.05);(147.04406,7.05);(147.04406,7.05);(151.07536,33.26);(151.07536,33.26);(151.07536,33.26);(151.07536,33.26);(151.07536,33.26);(151.07536,33.26);(151.07536,33.26);(151.07536,33.26);(151.07536,33.26);(161.05971,11.6);(161.05971,11.6);(179.07027,16.0);(179.07027,16.0);(179.07027,16.0);(179.07027,16.0);(179.07027,16.0);(179.07027,16.0);(179.07027,16.0);(179.07027,16.0);(197.08084,16.23);(197.08084,16.23);(197.08084,16.23);(197.08084,16.23);(197.08084,16.23);(197.08084,16.23);(197.08084,16.23) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (51.02293,15.95);(53.03858,44.33);(57.03349,15.72);(57.03349,15.72);(63.02293,15.0);(65.03858,99.82);(65.03858,99.82);(67.05423,39.73);(67.05423,39.73);(75.02293,18.86);(77.03858,47.84);(79.01784,14.65);(79.01784,14.65);(79.05423,100.0);(81.03349,34.35);(81.03349,34.35);(81.03349,34.35);(81.03349,34.35);(81.03349,34.35);(83.04914,15.17);(83.04914,15.17);(83.04914,15.17);(83.04914,15.17);(93.03349,42.87);(93.03349,42.87);(93.03349,42.87);(93.03349,42.87);(93.03349,42.87);(95.04914,26.18);(95.04914,26.18);(95.04914,26.18);(95.04914,26.18);(95.04914,26.18);(107.04914,51.87);(107.04914,51.87);(107.04914,51.87);(107.04914,51.87);(107.04914,51.87);(109.02841,20.96);(109.02841,20.96);(109.02841,20.96);(109.06479,30.38);(109.06479,30.38);(109.06479,30.38);(109.06479,30.38);(109.06479,30.38);(109.06479,30.38);(111.04406,23.67);(111.04406,23.67);(111.04406,23.67);(111.04406,23.67);(111.04406,23.67);(119.04914,35.11);(119.04914,35.11);(121.06479,24.82);(121.06479,24.82);(123.04406,44.77);(123.04406,44.77);(123.04406,44.77);(123.04406,44.77);(123.04406,44.77);(123.04406,44.77);(123.04406,44.77);(125.05971,38.5);(125.05971,38.5);(125.05971,38.5);(125.05971,38.5);(125.05971,38.5);(125.05971,38.5);(125.05971,38.5);(125.05971,38.5);(125.05971,38.5);(137.05971,50.01);(137.05971,50.01);(137.05971,50.01);(137.05971,50.01);(137.05971,50.01);(137.05971,50.01);(137.05971,50.01);(137.05971,50.01);(147.04406,15.44);(147.04406,15.44);(147.04406,15.44);(147.04406,15.44);(149.05971,23.09);(149.05971,23.09);(149.05971,23.09);(149.05971,23.09);(149.05971,23.09);(151.07536,41.73);(151.07536,41.73);(151.07536,41.73);(151.07536,41.73);(151.07536,41.73);(151.07536,41.73);(151.07536,41.73);(151.07536,41.73);(151.07536,41.73);(195.06519,57.73) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (59.01385,22.53);(135.04515,21.08);(135.04515,21.08);(151.07645,100.0);(151.07645,100.0);(151.07645,100.0);(151.07645,100.0);(151.07645,100.0);(151.07645,100.0);(151.07645,100.0);(195.06628,96.69);(195.06628,96.69);(195.06628,96.69);(195.06628,96.69);(195.06628,96.69);(195.06628,96.69);(195.06628,96.69) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (41.00329,8.43);(59.01385,13.06);(119.05024,30.49);(119.05024,30.49);(135.04515,100.0);(135.04515,100.0);(151.07645,16.84);(151.07645,16.84);(151.07645,16.84);(151.07645,16.84);(151.07645,16.84);(151.07645,16.84);(151.07645,16.84) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00329,17.69);(55.01894,4.48);(55.01894,4.48);(93.03459,4.48);(93.03459,4.48);(93.03459,4.48);(93.03459,4.48);(95.05024,6.87);(95.05024,6.87);(107.01385,11.54);(107.01385,11.54);(107.05024,4.4);(107.05024,4.4);(107.05024,4.4);(119.05024,18.46);(119.05024,18.46);(121.06589,16.3);(121.06589,16.3);(123.04515,13.42);(123.04515,13.42);(123.04515,13.42);(123.04515,13.42);(123.04515,13.42);(123.04515,13.42);(131.01385,4.08);(133.0295,20.86);(133.06589,9.2);(135.04515,100.0);(135.04515,100.0);(147.04515,5.3);(147.04515,5.3);(149.0608,18.25);(149.0608,18.25);(149.0608,18.25);(149.0608,18.25);(149.0608,18.25);(149.0608,18.25);(151.07645,4.54);(151.07645,4.54);(151.07645,4.54);(151.07645,4.54);(151.07645,4.54);(151.07645,4.54);(151.07645,4.54);(161.02442,6.48);(193.05063,32.14) |
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 | 3-(3'-hydroxy-4'-methoxyphenyl)propanoic acid | human | urine | host-gut microbiota co-metabolite | Not Available | Not Available | 1-5% | C10H12O4 | 196.073558866 | Detailed Intervention Studies | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value | |||
|---|---|---|---|---|---|---|
| Orange flavanones | 3-(3'-hydroxy-4'-methoxyphenyl)propanoic acid | Bmi | Effect, continuous |