3’-methoxyphenyl acetic acid -4’-sulfate
Showing entry for 3’-methoxyphenyl acetic acid -4’-sulfate
Identification
- PhytoHub ID
- PHUB002807
- Name
- 3’-methoxyphenyl acetic acid -4’-sulfate
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 262.23
- Monoisotopic Mass
- 262.014723836
- Chemical Formula
- C9H10O7S
- IUPAC Name
- Not Available
- InChI Key
- IACOAKYXFIWAQN-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C9H10O7S/c1-15-8-4-6(5-9(10)11)2-3-7(8)16-17(12,13)14/h2-4H,5H2,1H3,(H,10,11)(H,12,13,14)
- SMILES
COC1=CC(CC(O)=O)=CC=C1OS(O)(=O)=O
- Structure
Structure for 3’-methoxyphenyl acetic acid -4’-sulfate
Calculated Properties
- Solubility (ALOGPS)
- Not Available
- LogS (ALOGPS)
- Not Available
- LogP (ALOGPS)
- Not Available
- Hydrogen Acceptors
- Not Available
- Hydrogen Donors
- Not Available
- Rotatable Bond Count
- Not Available
- Polar Surface Area
- Not Available
- Refractivity
- Not Available
- Polarizability
- Not Available
- Formal Charge
- Not Available
- Physiological Charge
- Not Available
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- Not Available
- Number of Rings
- Not Available
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- 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
- Organic sulfuric acids and derivatives
- Super-class
- Organic acids and derivatives
- Sub-class
- Arylsulfates
- Direct Parent Name
- Phenylsulfates
- Alternative Parent Names
- ["Alkyl aryl ethers", "Anisoles", "Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Methoxybenzenes", "Monocarboxylic acids and derivatives", "Organic oxides", "Phenoxy compounds", "Sulfuric acid monoesters"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["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", "Phenylsulfate", "Sulfate-ester", "Sulfuric acid ester", "Sulfuric acid monoester"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (27.02292522,2.226470348);(44.99710422,4.16420874);(49.00727602,1.766116886);(55.01783932,1.863786235);(80.96408832,3.737030267);(123.0440518,2.190953846);(135.0440518,5.893709912);(136.0518764,2.48896635);(137.059701,10.5710632);(138.0675256,2.059201816);(149.0233167,2.034216431);(151.0389659,1.748195481);(153.0546151,1.999632634);(165.0546151,2.370677283);(167.03388,1.926985476);(178.0260554,1.80623699);(179.03388,2.08482507);(180.0417046,1.811245606);(181.0495292,3.467666717);(182.0573538,5.323981029);(187.00595,2.621329248);(203.0008641,2.915157539);(216.0086887,4.136582735);(217.0165133,7.799585789);(218.0243379,3.46192096);(218.9957782,2.858652116);(229.9879536,1.857483905);(244.0036028,2.872489604);(245.0114274,3.764035113);(246.9906923,2.813915227);(262.0141661,3.363677444) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (59.03115062,0.8351271878);(71.03115062,0.7686354303);(73.01041552,0.7985653476);(73.04679982,8.197653998);(75.02606472,3.095298279);(80.96408832,0.9418837084);(89.04171392,5.134572887);(90.04953852,1.557405262);(91.05736312,1.34056973);(117.036628,1.145890814);(122.9746516,1.096087631);(135.0440518,0.7252490768);(137.059701,3.334124475);(165.0546151,1.161522417);(167.0522772,0.7095604295);(187.00595,0.8598651278);(203.0008641,1.03942922);(216.0086887,1.242103561);(217.0165133,3.987416621);(218.0243379,1.428915483);(239.0734038,1.409831159);(245.0114274,2.061148766);(251.0734038,0.9813444433);(253.089053,1.397457931);(254.0968776,0.8413003146);(261.0063415,1.198002108);(262.0141661,1.153099264);(263.0219907,0.7535629563);(318.0223915,0.8024184973);(319.0302161,3.570620388);(334.0536899,0.7257398676) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (25.00727602,0.7544541371);(44.99710422,2.141095135);(49.00727602,0.9443781581);(51.02292522,0.8821192803);(55.01783932,0.9617911873);(80.96408832,0.9424493102);(122.9746516,0.8213246403);(134.9746516,0.9456392685);(135.0440518,2.59426999);(136.0518764,0.9869190064);(136.9903008,0.8502452664);(137.059701,4.149110019);(138.0675256,0.7865476898);(153.0546151,1.009983676);(165.0546151,1.070758597);(178.0260554,0.9555371813);(179.03388,1.180816638);(181.0495292,1.580070312);(182.0573538,1.90554122);(187.00595,1.214341653);(201.9930395,0.7808718629);(203.0008641,1.71571054);(216.0086887,2.510669502);(217.0165133,4.420366995);(218.0243379,2.000915722);(218.9957782,1.515429408);(244.0036028,1.74267908);(245.0114274,1.842655502);(245.9828677,0.9082357243);(246.9906923,1.537618991);(262.0141661,1.848791554) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (79.95736,5.1);(80.96529,2.0);(95.95189,2.1);(122.03666,6.6);(137.06097,11.1);(179.03634,1.5);(181.05075,79.4);(217.01813,14.0);(261.00737,100.0) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (122.0353,1.56);(137.0589,3.53);(181.0484,32.02);(217.0152,9.21);(261.0052,100.0) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (77.0385,2.64);(79.9563,9.99);(80.9642,1.65);(94.0417,2.17);(95.9512,2.23);(105.0337,5.98);(107.0493,3.24);(121.029,1.94);(122.0365,80.02);(136.0523,1.92);(137.0602,100.0);(181.0497,23.37) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (77.04021,1.8);(79.95701,15.0);(80.96555,3.8);(95.95173,3.6);(105.03539,2.0);(107.05002,1.7);(122.03731,56.1);(137.06091,87.7);(166.02776,3.8);(181.0511,100.0);(201.99503,2.1);(217.01842,5.7);(261.00834,6.0) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (31.01804,1.2);(77.03928,30.2);(79.95724,41.6);(85.02709,2.4);(93.03459,3.5);(94.04283,16.5);(95.95211,5.1);(96.95964,2.4);(105.03368,13.2);(107.0499,9.7);(108.0232,1.9);(121.02876,8.3);(122.0372,100.0);(123.04359,1.6);(136.05121,4.2);(137.06095,62.1) | |
| LC-MS/MS | LC-ESI-QTOF | Negative | low | View Spectrum | (79.9553,0.00700443);(80.9632,0.00445199);(95.9499,0.00444609);(122.0353,0.01563959);(137.0589,0.03527326);(179.033,0.00308715);(181.0484,0.32023634);(201.9916,0.00265022);(217.0152,0.09205318);(261.0052,1.0) | |
| LC-MS/MS | LC-ESI-QTOF | Negative | medium | View Spectrum | (77.0385,0.02639831);(79.9563,0.09991525);(80.9642,0.0164661);(94.0417,0.02173729);(95.9512,0.02231356);(105.0337,0.05975424);(107.0493,0.03237288);(108.0208,0.00575339);(121.029,0.01940678);(122.0365,0.80016949);(123.044,0.00744237);(135.0442,0.00807458);(136.0523,0.01920339);(137.0602,1.0);(166.0264,0.00894068);(181.0497,0.23372881);(201.9928,0.00564661);(217.0169,0.00885593) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (19.01838972,0.2133053137);(44.99765427,0.0796849239);(57.03403978,0.1211188585);(67.01838972,0.0378332757);(71.01330434,0.1754065844);(80.96463989,1.05219542);(82.98028996,0.1197912207);(85.0289544,0.1000718952);(107.0496898,0.0520021474);(109.0289544,0.057533476);(112.9908546,0.0541532078);(123.0446045,0.0402878124);(127.0395191,0.0930895187);(133.0289544,0.0715825264);(136.9908546,0.0880987355);(141.0551691,0.1070655318);(151.0395191,0.3033586916);(152.9857693,0.0569107551);(163.0395191,0.0464056769);(165.0551691,0.25529062);(179.0014193,0.0578439246);(181.0500838,0.0614513664);(183.0657338,0.6590026994);(193.0170694,0.0507112606);(204.9806839,0.0374774882);(215.0014193,0.3413008791);(219.0327195,2.148447127);(233.011984,0.3558653601);(245.011984,40.38757801);(246.9912486,0.0670375255);(263.0225487,52.70809817) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (19.01838972,0.1190672899);(57.03403978,0.3723836807);(59.04968984,0.2539544555);(67.01838972,0.2532383559);(71.01330434,0.2483018798);(80.96463989,6.384260717);(82.98028996,0.3906765251);(85.0289544,0.3463990584);(95.01330434,0.1494801131);(123.0446045,0.1682666003);(133.0289544,0.1265514622);(136.9908546,0.1415426355);(137.0602545,5.650930173);(139.0759046,2.200354727);(141.0551691,0.1501219539);(151.0395191,0.6913112506);(153.0551691,0.8030111366);(163.0395191,1.32521085);(165.0551691,9.006621756);(167.0344337,1.672275741);(181.0500838,1.864703288);(183.0657338,18.60544403);(193.0170694,0.1573771987);(204.9806839,0.1837093193);(215.0014193,0.6735931228);(218.9963339,0.1452127092);(219.0327195,3.768981451);(233.011984,0.2589935991);(237.0068986,0.3330629113);(245.011984,26.48802481);(263.0225487,17.0669372) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.0234751,1.479146787);(41.03912516,1.445898695);(44.99765427,1.617419989);(51.0234751,14.26500843);(67.01838972,1.851889915);(67.05477522,4.123617501);(71.01330434,2.50960842);(80.96463989,4.078503502);(81.03403978,2.249776648);(85.0289544,3.667828576);(93.03403978,4.184894259);(95.01330434,2.44705395);(107.0496898,10.89926343);(111.0446045,4.277758967);(121.0289544,3.803443931);(133.0289544,1.633751281);(136.9908546,0.9730292588);(137.0602545,4.266776934);(139.0759046,1.291031327);(151.0395191,2.800504286);(160.9908546,1.39569484);(163.0395191,0.9504853416);(165.0551691,2.074609299);(167.0344337,1.64139816);(183.0657338,1.47091964);(189.0221548,1.463281991);(215.0014193,3.260120693);(219.0327195,5.700851741);(233.011984,1.489018644);(245.011984,4.331019796);(263.0225487,2.356393766) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (17.00273965,0.1873613563);(65.03912516,0.0133891662);(80.96463989,0.9597159779);(83.01330434,0.007772149);(92.99765427,0.0035420911);(95.04968984,0.0294525832);(105.0340398,0.0070235929);(109.0289544,0.0219734541);(120.9595545,0.0120504023);(121.0289544,0.0047885846);(134.9752046,0.0032743295);(135.0446045,0.9400878555);(137.0602545,1.142845668);(139.0395191,0.0849572799);(149.023869,0.0411413111);(151.0395191,0.0229261357);(161.023869,0.0073225925);(163.0395191,0.1532350782);(165.0187836,0.2674382292);(176.9857693,0.1670193511);(179.0344337,0.2580313264);(181.0500838,3.359541927);(187.0065047,0.2828298959);(204.9806839,0.013110866);(212.9857693,0.0124717104);(217.0170694,31.29224939);(230.9963339,0.1716910199);(234.9912486,0.0157284351);(242.9963339,3.067668825);(244.9755985,0.049597492);(261.0068986,57.39976192) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (17.00273965,0.1669520832);(44.99765427,0.1194286951);(65.03912516,0.5354413059);(80.96463989,1.681135423);(91.01838972,0.1556255371);(92.99765427,0.2341283559);(95.04968984,0.7152760139);(105.0340398,0.2911365253);(109.0289544,0.700118041);(123.008219,0.0936759559);(125.023869,0.3559112347);(135.0446045,9.535519405);(137.0602545,7.745068138);(139.0395191,1.10229885);(149.023869,1.964198002);(151.0395191,1.06437631);(160.9908546,0.2036359653);(161.023869,0.2522076245);(163.0395191,2.916976165);(165.0187836,9.210287938);(179.0344337,3.326849638);(181.0500838,21.82551292);(187.0065047,1.072214743);(202.9650338,0.2204171099);(204.9806839,0.1400208218);(212.9857693,0.1223364614);(217.0170694,14.22164936);(230.9963339,0.5753821738);(242.9963339,2.97281213);(244.9755985,0.2530962078);(261.0068986,16.22631087) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,0.3237038724);(44.99765427,0.6291826359);(53.00273965,0.2627734236);(55.01838972,0.4217800559);(59.01330434,0.3309968027);(65.00273965,0.2652363818);(80.96463989,16.39054198);(83.01330434,0.5165025084);(97.0289544,0.3142377107);(109.0289544,1.232917646);(120.9925689,0.4708311578);(123.008219,1.463489022);(125.023869,1.131178933);(135.0446045,8.917974902);(137.0602545,7.427294711);(139.0395191,1.041594597);(149.023869,5.821396769);(151.0395191,4.213770535);(161.023869,0.4092831994);(163.0395191,6.766986139);(165.0187836,27.69785697);(179.0344337,1.365962297);(181.0500838,7.299114354);(186.9701192,0.3625654916);(187.0065047,0.8515285865);(202.9650338,0.2996847359);(212.9857693,0.657163181);(217.0170694,0.9012073303);(230.9963339,0.3986585253);(242.9963339,1.521022938);(261.0068986,0.2935626009) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (135.04515,27.82);(217.01762,100.0);(217.01762,100.0);(261.00745,21.75);(261.00745,21.75);(261.00745,21.75);(261.00745,21.75) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (96.9601,100.0);(217.01762,42.35);(217.01762,42.35);(261.00745,7.83);(261.00745,7.83);(261.00745,7.83);(261.00745,7.83) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (55.01894,2.52);(80.96519,4.29);(96.9601,100.0);(120.9601,5.19);(121.0295,2.53) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (137.05971,40.86);(137.05971,40.86);(217.01652,84.61);(217.01652,84.61);(217.01652,84.61);(217.01652,84.61);(245.01144,78.21);(245.01144,78.21);(245.01144,78.21);(245.01144,78.21);(245.01144,78.21);(263.022,100.0);(263.022,100.0);(263.022,100.0);(263.022,100.0);(263.022,100.0);(263.022,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (135.04406,31.6);(135.04406,31.6);(135.04406,31.6);(137.05971,100.0);(137.05971,100.0);(151.03897,16.56);(151.03897,16.56);(151.03897,16.56);(165.05462,45.07);(165.05462,45.07);(165.05462,45.07);(165.05462,45.07);(165.05462,45.07);(181.04954,12.42);(181.04954,12.42);(181.04954,12.42);(181.04954,12.42);(183.06519,18.4);(183.06519,18.4);(183.06519,18.4);(183.06519,18.4);(183.06519,18.4);(183.06519,18.4);(183.06519,18.4);(217.01652,25.4);(217.01652,25.4);(217.01652,25.4);(217.01652,25.4);(245.01144,11.8);(245.01144,11.8);(245.01144,11.8);(245.01144,11.8);(245.01144,11.8);(263.022,20.88);(263.022,20.88);(263.022,20.88);(263.022,20.88);(263.022,20.88);(263.022,20.88) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (65.03858,3.5);(80.96409,6.72);(95.04914,4.49);(95.04914,4.49);(105.03349,4.64);(107.04914,11.77);(107.04914,11.77);(109.02841,3.96);(109.02841,3.96);(111.04406,3.57);(111.04406,3.57);(121.06479,38.14);(123.04406,6.94);(123.04406,6.94);(123.08044,4.49);(135.04406,25.09);(135.04406,25.09);(135.04406,25.09);(137.05971,100.0);(137.05971,100.0);(139.07536,6.82);(153.05462,5.28);(153.05462,5.28);(181.04954,5.27);(181.04954,5.27);(181.04954,5.27);(181.04954,5.27);(201.02161,9.22);(217.01652,4.43);(217.01652,4.43);(217.01652,4.43);(217.01652,4.43) |
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