3-(4'-Methoxyphenyl)propionic acid
Showing entry for 3-(4'-Methoxyphenyl)propionic acid
Identification
- PhytoHub ID
- PHUB001590
- Name
- 3-(4'-Methoxyphenyl)propionic acid
- Systematic Name
- 3-(4'-methoxyphenyl)propanoic acid
- Synonyms
- 3-(4-Methoxyphenyl)propanoic acid
- 3-(4-methoxyphenyl)propionic acid
- 4-Methoxy-dihydrocinnamic acid
- CAS Number
- 1929-29-9
- Average Mass
- 180.203
- Monoisotopic Mass
- 180.078644246
- Chemical Formula
- C10H12O3
- IUPAC Name
- 3-(4-methoxyphenyl)propanoic acid
- InChI Key
- FIUFLISGGHNPSM-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C10H12O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-3,5-6H,4,7H2,1H3,(H,11,12)
- SMILES
COC1=CC=C(CCC(O)=O)C=C1
- Structure
Structure for 3-(4'-Methoxyphenyl)propionic acid
Calculated Properties
- Solubility (ALOGPS)
- 6.47e-01 g/l
- LogS (ALOGPS)
- -2.44
- LogP (ALOGPS)
- 1.88
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 4
- Polar Surface Area
- 46.53
- Refractivity
- 48.42980000000001
- Polarizability
- 19.053208620609258
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -4.824681111668884
- pKa (strongest acidic)
- 4.309949499587938
- 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
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
- ["Alkyl aryl ethers", "Anisoles", "Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Methoxybenzenes", "Monocarboxylic acids and derivatives", "Organic oxides", "Phenoxy compounds"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["3-phenylpropanoic-acid", "Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Benzenoid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Ether", "Hydrocarbon derivative", "Methoxybenzene", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "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 | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (57.01550142,0.8454339471);(59.03115062,1.300195706);(71.03115062,1.049399527);(73.01041552,1.219177268);(73.04679982,10.31533254);(74.04796012,0.8826441819);(75.02606472,4.775410847);(75.06244902,0.816592678);(77.03857442,0.8559652019);(89.04171392,7.131329416);(90.04953852,2.174214499);(91.05422362,1.78228813);(91.05736312,1.830247716);(105.0698728,0.9246928108);(117.036628,1.423022153);(120.0569623,1.216297155);(121.0647869,3.63408048);(133.0647869,2.043011142);(134.0726115,1.724880286);(135.0804361,3.28475109);(136.0882607,0.7737957259);(163.0753502,2.955680894);(179.0702643,1.708415682);(180.0780889,1.644370962);(181.0859135,1.074607291);(207.0835756,1.038681501);(209.0992248,0.9507850225);(236.0863143,1.153550122);(237.0941389,5.238930339);(238.0965223,0.9882528376);(252.1176127,1.345335009) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (44.99710422,2.996157569);(59.01275342,0.9859259986);(75.02292522,0.9851857304);(77.03857442,1.878896816);(91.05422362,3.187058345);(93.03348852,1.240827347);(105.0334885,1.833430154);(106.0413131,0.8749236634);(107.0491377,1.872929372);(108.0569623,1.619392766);(109.0284026,0.83864977);(111.0440518,0.8586838879);(119.0491377,1.34623452);(120.0569623,2.889844295);(121.0647869,8.88205418);(122.0681891,0.8107222793);(133.0647869,2.232051115);(134.0726115,4.156854469);(135.0440518,0.818722909);(135.0804361,3.263813783);(136.0882607,2.471811727);(137.059701,2.504008528);(148.0518764,0.9052234127);(149.059701,0.970866527);(150.0675256,0.9971374697);(162.0675256,2.715797111);(163.0753502,1.423708487);(164.0467905,1.271142289);(165.0546151,2.627772812);(179.0702643,1.188580114);(180.0780889,4.577242596) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (44.99710422,2.996157569);(59.01275342,0.9859259986);(75.02292522,0.9851857304);(77.03857442,1.878896816);(91.05422362,3.187058345);(93.03348852,1.240827347);(105.0334885,1.833430154);(106.0413131,0.8749236634);(107.0491377,1.872929372);(108.0569623,1.619392766);(109.0284026,0.83864977);(111.0440518,0.8586838879);(119.0491377,1.34623452);(120.0569623,2.889844295);(121.0647869,8.88205418);(122.0681891,0.8107222793);(133.0647869,2.232051115);(134.0726115,4.156854469);(135.0440518,0.818722909);(135.0804361,3.263813783);(136.0882607,2.471811727);(137.059701,2.504008528);(148.0518764,0.9052234127);(149.059701,0.970866527);(150.0675256,0.9971374697);(162.0675256,2.715797111);(163.0753502,1.423708487);(164.0467905,1.271142289);(165.0546151,2.627772812);(179.0702643,1.188580114);(180.0780889,4.577242596) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (121.0647913,4.621911174);(133.0647913,1.308898285);(135.0804414,6.62897995);(145.0647913,7.589402185);(163.075356,47.04723883);(181.0859207,20.3785846) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (55.01784114,1.698436621);(59.01275576,1.513717174);(73.02840582,1.873139227);(107.0491413,2.723500048);(121.0647913,10.24659186);(133.0647913,2.291519164);(135.0804414,21.432647);(137.0960915,1.722519283);(145.0647913,6.062663231);(149.0597059,1.346123662);(163.075356,20.3932345);(181.0859207,9.131762464) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (15.02292652,1.871539588);(27.02292652,3.063215283);(41.00219107,1.428831634);(43.01784114,1.606172999);(49.00727645,1.787346987);(51.02292652,2.139118799);(53.00219107,1.011986119);(53.03857658,1.3724365);(55.01784114,0.9349252255);(59.01275576,2.225234633);(63.02292652,2.438828606);(65.03857658,3.29065508);(68.99710569,2.185608029);(75.02292652,3.733984602);(77.03857658,5.027756865);(79.05422664,2.292788999);(89.03857658,2.068689398);(91.05422664,6.915572303);(93.0334912,0.8698427067);(93.06987671,1.760395281);(95.04914126,1.320228);(103.0542266,5.968745977);(105.0334912,2.694720734);(105.0698767,3.700622275);(107.0491413,3.088221577);(109.0647913,1.013822244);(119.0491413,2.749522162);(121.0647913,5.686842536);(133.0647913,1.989604702);(135.0804414,3.450827103);(163.075356,0.9303126626) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (59.01385292,1.697520943);(119.0502384,1.044440069);(133.0658885,1.041738757);(135.0815386,10.31932988);(161.0608031,15.31955346);(179.0713678,64.93285057) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (59.01385292,7.012116416);(119.0502384,6.097729221);(133.0658885,3.743943691);(135.0815386,11.00939408);(161.0608031,20.05727212);(163.0400677,5.695159938);(179.0713678,28.336504) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00328823,10.86294257);(44.99820285,4.738732305);(55.0189383,2.185548363);(59.01385292,19.59080796);(91.0553238,1.727929087);(103.0553238,3.461194766);(105.0709739,2.265281019);(117.0345884,2.978935132);(119.0502384,8.770940865);(131.0502384,4.446671776);(133.029503,1.869074574);(133.0658885,2.519541694);(135.045153,2.773129378);(145.029503,4.584287837);(161.0608031,2.653841419);(163.0400677,4.921292874) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (121.06479,64.27);(121.06479,64.27);(121.06479,64.27);(121.06479,64.27);(135.08044,34.0);(135.08044,34.0);(135.08044,34.0);(135.08044,34.0);(135.08044,34.0);(163.07536,100.0);(163.07536,100.0);(163.07536,100.0);(163.07536,100.0);(181.08592,20.63);(181.08592,20.63);(181.08592,20.63);(181.08592,20.63) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (55.01784,15.56);(57.03349,8.24);(77.03858,14.33);(91.05423,8.93);(91.05423,8.93);(93.06988,25.14);(93.06988,25.14);(95.04914,10.22);(95.04914,10.22);(95.04914,10.22);(95.04914,10.22);(107.04914,10.09);(107.04914,10.09);(107.04914,10.09);(107.04914,10.09);(107.04914,10.09);(109.06479,15.17);(109.06479,15.17);(109.06479,15.17);(109.06479,15.17);(109.06479,15.17);(121.06479,100.0);(121.06479,100.0);(121.06479,100.0);(121.06479,100.0);(135.08044,51.44);(135.08044,51.44);(135.08044,51.44);(135.08044,51.44);(135.08044,51.44);(163.07536,22.0);(163.07536,22.0);(163.07536,22.0);(163.07536,22.0);(181.08592,13.68);(181.08592,13.68);(181.08592,13.68);(181.08592,13.68) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (65.03858,12.12);(65.03858,12.12);(77.03858,100.0);(79.05423,31.52);(79.05423,31.52);(81.06988,8.06);(81.06988,8.06);(91.05423,56.5);(91.05423,56.5);(93.06988,10.23);(93.06988,10.23);(95.04914,7.05);(95.04914,7.05);(95.04914,7.05);(95.04914,7.05);(103.05423,9.48);(105.06988,7.17);(107.04914,14.78);(107.04914,14.78);(107.04914,14.78);(107.04914,14.78);(107.04914,14.78);(121.06479,34.04);(121.06479,34.04);(121.06479,34.04);(121.06479,34.04);(131.04914,9.53);(131.04914,9.53);(133.06479,10.48);(133.06479,10.48);(133.06479,10.48);(135.08044,17.59);(135.08044,17.59);(135.08044,17.59);(135.08044,17.59);(135.08044,17.59);(145.06479,7.12);(179.07027,40.83) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (41.00329,28.39);(59.01385,66.34);(161.0608,17.71);(179.07137,100.0);(179.07137,100.0);(179.07137,100.0);(179.07137,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (41.00329,44.59);(59.01385,82.28);(119.05024,100.0);(119.05024,100.0);(135.08154,23.51);(135.08154,23.51);(135.08154,23.51);(135.08154,23.51);(179.07137,22.89);(179.07137,22.89);(179.07137,22.89);(179.07137,22.89) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00329,25.85);(117.03459,8.03);(119.05024,100.0);(119.05024,100.0);(177.05572,20.5) |
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
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available