3-(4'-Hydroxy-3'-methoxyphenyl)pyruvic acid
Showing entry for 3-(4'-Hydroxy-3'-methoxyphenyl)pyruvic acid
Identification
- PhytoHub ID
- PHUB001153
- Name
- 3-(4'-Hydroxy-3'-methoxyphenyl)pyruvic acid
- Systematic Name
- Not Available
- Synonyms
- 3-methoxy-4-hydroxyphenylpyruvic acid
- 4-hydroxy-3-methoxyphenylpyruvic acid
- vanilpyruvic acid
- CAS Number
- 1081-71-6
- Average Mass
- 210.185
- Monoisotopic Mass
- 210.052823422
- Chemical Formula
- C10H10O5
- IUPAC Name
- 3-(4-hydroxy-3-methoxyphenyl)-2-oxopropanoic acid
- InChI Key
- YGQHQTMRZPHIBB-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C10H10O5/c1-15-9-5-6(2-3-7(9)11)4-8(12)10(13)14/h2-3,5,11H,4H2,1H3,(H,13,14)
- SMILES
COC1=C(O)C=CC(CC(=O)C(O)=O)=C1
- Structure
Structure for 3-(4'-Hydroxy-3'-methoxyphenyl)pyruvic acid
Calculated Properties
- Solubility (ALOGPS)
- 1.30e+00 g/l
- LogS (ALOGPS)
- -2.21
- LogP (ALOGPS)
- 1.36
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 4
- Polar Surface Area
- 83.83000000000001
- Refractivity
- 51.15570000000001
- Polarizability
- 19.52722595504408
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -4.892288896643812
- pKa (strongest acidic)
- 2.7287034070532514
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 88402
- PubChem
- 14124
- Chemistry Dashboard
- DTXSID10148407
- FooDB (Compounds)
- FDB028400
- PeakForestCompound
- 000787
Taxonomy as Metabolite
- Family
- (Poly)phenol metabolites
- Class
- Phenolic acid metabolites
- Sub-class
- Miscellaneous phenolic acid metabolites
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Benzene and substituted derivatives
- Super-class
- Benzenoids
- Sub-class
- Phenylpyruvic acid derivatives
- Direct Parent Name
- Phenylpyruvic acid derivatives
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "Alkyl aryl ethers", "Alpha-hydroxy ketones", "Alpha-keto acids and derivatives", "Anisoles", "Carboxylic acids", "Hydrocarbon derivatives", "Methoxybenzenes", "Methoxyphenols", "Monocarboxylic acids and derivatives", "Organic oxides", "Phenoxy compounds", "Phenylpropanoic acids"]
- External Descriptor Annotations
- ["a small molecule"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "3-phenylpropanoic-acid", "Alkyl aryl ether", "Alpha-hydroxy ketone", "Alpha-keto acid", "Anisole", "Aromatic homomonocyclic compound", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Ether", "Hydrocarbon derivative", "Keto acid", "Ketone", "Methoxybenzene", "Methoxyphenol", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Phenol ether", "Phenoxy compound", "Phenylpyruvate"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (25.00727602,1.608374928);(41.00219012,1.568167692);(43.01783932,2.170848785);(44.99710422,8.132429357);(53.00219012,2.443890942);(55.01783932,2.353866133);(57.03348852,1.622727587);(65.03857442,1.485014021);(79.01783932,1.534338411);(93.03348852,2.289757225);(95.04913772,1.718999545);(105.0334885,1.857489119);(107.0491377,3.628058613);(109.0284026,1.739746211);(109.0647869,2.567698907);(121.0284026,2.567018255);(122.0362272,3.14164317);(123.0440518,4.767399086);(135.0440518,3.599005496);(136.0518764,2.404565446);(137.059701,16.25926337);(138.0631065,1.490183321);(138.0675256,4.540141456);(163.0389659,1.533450573);(164.0467905,4.006145688);(165.0546151,7.03318474);(166.0624397,2.551412375);(192.0417046,2.275200429);(193.0495292,2.062099328);(195.0287941,1.764952544);(210.0522679,3.282927248) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (25.00727602,0.9157708876);(27.02292522,0.9891775339);(57.03348852,0.8003648255);(59.03115062,1.119402293);(71.03115062,0.8173942339);(73.04679982,11.06961649);(74.04796012,0.9471854211);(75.02606472,3.333350226);(75.06244902,0.8152925363);(89.04171392,4.313040335);(90.04953852,1.03313204);(91.05736312,1.905392539);(113.0417139,1.054354646);(115.0573631,0.9791880162);(117.036628,5.754652899);(127.0573631,0.984736107);(129.0730123,0.7175661775);(137.059701,1.358333934);(145.0315421,1.127604217);(195.0835756,1.008594757);(208.0914002,0.7521429029);(209.0992248,2.634041527);(237.0941389,2.358498505);(265.089053,1.402449386);(281.0839671,1.78129609);(282.0917917,1.128027038);(283.0996163,0.9522960637);(309.0972784,0.9097340982);(338.1000171,0.8927201525);(339.1078417,4.646117644);(340.1098425,1.275370224) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (25.00727602,1.019335745);(43.01783932,0.9423914462);(43.98927962,1.084843646);(44.99710422,6.857702221);(46.00492882,1.443312506);(53.00219012,1.550403094);(55.01783932,1.558215726);(57.03348852,1.034703771);(77.00219012,0.9482962926);(79.01783932,1.130207564);(93.03348852,1.468194204);(95.04913772,1.228392462);(105.0334885,0.9412603299);(107.0491377,2.247367739);(109.0284026,1.272383176);(109.0647869,1.609624145);(121.0284026,1.66848837);(122.0362272,1.865739609);(123.0440518,2.852917979);(135.0440518,2.236173752);(136.0518764,1.601879936);(137.059701,9.839151863);(138.0675256,2.693221153);(149.0233167,1.217358869);(163.0389659,1.238377201);(164.0467905,2.979457992);(165.0546151,4.890452205);(166.0624397,1.480717013);(192.0417046,1.327962718);(193.0495292,1.432107584);(210.0522679,1.83250453) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (44.99765427,0.1006164309);(56.99765427,0.6428178231);(67.01838972,0.0195877467);(75.00821896,0.1707077281);(83.01330434,0.05550865);(83.04968984,0.0168651298);(99.00821896,0.1113190147);(101.023869,0.085289626);(107.0496898,0.1826734056);(111.0446045,0.0299989298);(113.023869,0.0600625948);(123.0446045,0.0220061271);(133.0289544,0.2532505638);(135.0446045,0.1971739278);(137.0602545,15.48417395);(149.023869,0.1241161939);(149.0602545,0.6830925851);(151.0395191,0.0549262284);(153.0187836,0.026466179);(155.0344337,0.0771824092);(163.0395191,1.789959969);(165.0551691,15.44589408);(167.0708192,1.035530111);(169.0500838,0.0618343431);(175.0395191,7.037612847);(177.0187836,0.0228645572);(179.0344337,0.6812318384);(181.0500838,0.3830755026);(193.0500838,28.43308169);(195.0293483,0.2085017837);(211.0606485,26.50257803) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (51.0234751,0.183084657);(56.99765427,0.3323987284);(67.01838972,0.1754927586);(75.00821896,0.1345939928);(79.01838972,0.1942795439);(81.03403978,0.1575602854);(83.01330434,0.1238717373);(99.00821896,0.1355437892);(107.0496898,2.514393236);(109.0289544,0.1579447427);(113.023869,0.1569375894);(123.008219,0.162193709);(125.023869,0.1880919848);(133.0289544,2.201763718);(135.0446045,2.882694605);(137.0602545,20.13906793);(149.023869,0.3887507511);(149.0602545,4.762867414);(151.0395191,0.1703540131);(155.0344337,0.1833861767);(163.0395191,2.89572651);(165.0551691,19.3894189);(167.0708192,1.319153653);(169.0500838,0.2071269087);(175.0395191,11.00543606);(177.0187836,0.1371478845);(179.0344337,1.178960569);(181.0500838,1.251076859);(193.0500838,18.22138898);(195.0293483,0.2720279253);(211.0606485,8.777264404) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (44.99765427,0.6834641689);(51.0234751,6.004136981);(55.01838972,1.415177621);(56.99765427,1.973738395);(57.03403978,0.9714833697);(67.01838972,1.409970801);(79.01838972,2.807321263);(81.03403978,2.448712072);(83.01330434,0.6602071857);(83.04968984,1.131213924);(93.03403978,1.93935701);(99.00821896,0.412132659);(107.0133043,0.424758432);(107.0496898,19.52508092);(111.0446045,1.62394107);(121.0289544,0.4591114823);(123.0446045,0.4312546782);(133.0289544,4.013241027);(135.0446045,2.596514995);(137.0602545,30.97075581);(139.0395191,0.3962909779);(149.023869,3.236527716);(149.0602545,3.291724751);(151.0395191,0.9802344288);(163.0395191,2.729496722);(165.0551691,3.221695622);(175.0395191,1.750829429);(177.0187836,0.3337765743);(179.0344337,0.3567574779);(193.0500838,1.262787087);(195.0293483,0.5383053472) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (17.00273965,0.1367929384);(29.00273965,0.1241648833);(31.01838972,0.2003830553);(41.00273965,0.1068702784);(44.99765427,0.188427496);(55.01838972,0.2149678398);(72.99256889,9.122414782);(97.0289544,0.1394924812);(121.0289544,0.0235574078);(123.008219,0.0159617977);(123.0446045,0.0644118682);(133.0289544,0.1531712624);(135.0446045,0.2063688914);(137.023869,0.0464526678);(147.008219,0.052913618);(147.0446045,0.4380615292);(149.023869,1.345846556);(151.0031336,0.012548234);(153.0187836,0.1059966993);(155.0344337,0.0341777287);(161.023869,0.1829347676);(163.0395191,4.69295075);(165.0551691,12.84747858);(167.0344337,0.0925406907);(173.023869,0.0593444172);(177.0187836,0.2843249533);(179.0344337,0.2817016934);(183.0293483,0.1133105834);(191.0344337,13.41293282);(193.0136983,0.6632478924);(209.0449984,54.63625084) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (29.00273965,0.2947298816);(41.00273965,0.822963548);(44.99765427,0.3996899852);(55.01838972,0.2700529489);(72.99256889,7.362812384);(93.03403978,0.2099673736);(105.0340398,0.2356441762);(107.0133043,0.242544602);(109.0289544,0.3738092132);(121.0289544,0.2829940536);(123.0446045,0.6365694292);(131.0133043,0.2894760494);(133.0289544,2.520501318);(135.0446045,3.155945798);(137.023869,0.2405154852);(147.008219,1.095584484);(147.0446045,1.62626801);(149.023869,9.547298773);(151.0031336,0.2849073164);(153.0187836,0.2365249566);(161.023869,3.040132911);(163.0395191,13.36534335);(165.0551691,15.15967429);(167.0344337,0.4774624438);(173.023869,0.8240398675);(175.0031336,0.2243898082);(177.0187836,0.6400993861);(179.0344337,0.5063522731);(191.0344337,18.40360099);(193.0136983,2.698307762);(209.0449984,14.53179714) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (29.00273965,1.401003277);(41.00273965,2.838004329);(44.99765427,2.378655031);(53.00273965,0.504673251);(55.01838972,2.705192509);(65.00273965,0.513562026);(72.99256889,4.585163605);(79.01838972,0.4574858004);(91.01838972,3.036480411);(93.03403978,0.943969119);(97.0289544,0.6601692635);(104.9976543,1.438286356);(105.0340398,1.325854899);(107.0133043,3.353180906);(109.0289544,1.19340194);(119.0133043,0.5781547567);(121.0289544,3.761085029);(123.0446045,2.727557905);(131.0133043,2.448955653);(133.0289544,9.165462772);(135.008219,1.143661184);(135.0446045,5.681207422);(147.008219,5.32621532);(147.0446045,1.634389659);(149.023869,18.03106012);(161.023869,6.675301438);(163.0395191,6.730660026);(165.0551691,2.819694591);(173.023869,0.9160089803);(191.0344337,4.081967522);(193.0136983,0.9435348969) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (72.99312,48.07);(87.00877,15.89);(121.0295,15.72);(121.0295,15.72);(121.0295,15.72);(137.0608,16.39);(137.0608,16.39);(137.0608,16.39);(137.0608,16.39);(137.0608,16.39);(137.0608,16.39);(165.05572,14.12);(165.05572,14.12);(165.05572,14.12);(165.05572,14.12);(165.05572,14.12);(209.04555,100.0);(209.04555,100.0);(209.04555,100.0);(209.04555,100.0);(209.04555,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (72.99312,23.68);(121.0295,100.0);(121.0295,100.0);(121.0295,100.0);(135.04515,6.14);(135.04515,6.14);(135.04515,6.14);(135.04515,6.14);(137.0608,21.38);(137.0608,21.38);(137.0608,21.38);(137.0608,21.38);(137.0608,21.38);(137.0608,21.38);(149.02442,17.19);(149.02442,17.19) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00329,82.74);(43.01894,15.77);(44.9982,58.17);(55.01894,32.01);(55.01894,32.01);(56.9982,17.16);(72.99312,31.81);(79.01894,16.65);(79.01894,16.65);(81.03459,17.26);(81.03459,17.26);(93.03459,42.44);(93.03459,42.44);(107.05024,17.33);(107.05024,17.33);(109.0295,34.28);(120.99312,16.82);(121.0295,100.0);(121.0295,100.0);(121.0295,100.0);(123.04515,15.92);(123.04515,15.92);(133.0295,32.86);(133.0295,32.86);(135.04515,40.66);(135.04515,40.66);(135.04515,40.66);(135.04515,40.66);(137.02442,35.45);(137.02442,35.45);(147.00877,37.95);(149.02442,94.55);(149.02442,94.55);(155.03498,16.73);(155.03498,16.73);(163.04007,40.4);(163.04007,40.4);(163.04007,40.4);(163.04007,40.4);(165.01933,17.71);(165.01933,17.71);(179.03498,33.1);(179.03498,33.1) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (107.04914,13.12);(107.04914,13.12);(109.06479,15.99);(109.06479,15.99);(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);(139.07536,18.53);(139.07536,18.53);(139.07536,18.53);(139.07536,18.53);(139.07536,18.53);(139.07536,18.53);(139.07536,18.53);(165.05462,35.41);(165.05462,35.41);(165.05462,35.41);(165.05462,35.41);(165.05462,35.41);(165.05462,35.41);(165.05462,35.41);(165.05462,35.41);(193.04954,14.7);(193.04954,14.7);(193.04954,14.7);(193.04954,14.7);(193.04954,14.7);(211.0601,96.75);(211.0601,96.75);(211.0601,96.75);(211.0601,96.75);(211.0601,96.75);(211.0601,96.75);(211.0601,96.75) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (43.01784,8.59);(56.99711,9.47);(65.03858,6.65);(105.03349,55.95);(105.03349,55.95);(107.04914,22.83);(107.04914,22.83);(109.06479,30.84);(109.06479,30.84);(123.04406,7.35);(123.04406,7.35);(123.04406,7.35);(123.04406,7.35);(123.04406,7.35);(123.04406,7.35);(123.04406,7.35);(133.02841,6.48);(135.04406,13.95);(135.04406,13.95);(135.04406,13.95);(135.04406,13.95);(135.04406,13.95);(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);(139.07536,8.53);(139.07536,8.53);(139.07536,8.53);(139.07536,8.53);(139.07536,8.53);(139.07536,8.53);(139.07536,8.53);(161.02332,10.55);(161.02332,10.55);(165.05462,14.02);(165.05462,14.02);(165.05462,14.02);(165.05462,14.02);(165.05462,14.02);(165.05462,14.02);(165.05462,14.02);(165.05462,14.02);(193.04954,11.74);(193.04954,11.74);(193.04954,11.74);(193.04954,11.74);(193.04954,11.74);(211.0601,13.69);(211.0601,13.69);(211.0601,13.69);(211.0601,13.69);(211.0601,13.69);(211.0601,13.69);(211.0601,13.69) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (51.02293,14.74);(65.03858,22.62);(67.05423,12.56);(79.01784,15.74);(79.01784,15.74);(81.03349,16.44);(81.03349,16.44);(81.03349,16.44);(93.03349,29.91);(93.03349,29.91);(93.03349,29.91);(95.04914,23.71);(95.04914,23.71);(95.04914,23.71);(95.04914,23.71);(95.04914,23.71);(105.03349,38.49);(105.03349,38.49);(107.04914,45.38);(107.04914,45.38);(109.06479,43.87);(109.06479,43.87);(121.06479,17.06);(123.04406,17.15);(123.04406,17.15);(123.04406,17.15);(123.04406,17.15);(123.04406,17.15);(123.04406,17.15);(123.04406,17.15);(135.04406,10.63);(135.04406,10.63);(135.04406,10.63);(135.04406,10.63);(135.04406,10.63);(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) |
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