4'-O-Methylgallic acid
precursor
Showing entry for 4'-O-Methylgallic acid
Identification
- PhytoHub ID
- PHUB001861
- Name
- 4'-O-Methylgallic acid
- Systematic Name
- 4-Methoxy-trihydroxybenzoic acid
- Synonyms
- 4-methoxygallic acid
- 4-O-methylgallic acid
- CAS Number
- 4319-02-2
- Average Mass
- 184.147
- Monoisotopic Mass
- 184.037173358
- Chemical Formula
- C8H8O5
- IUPAC Name
- 3,5-dihydroxy-4-methoxybenzoic acid
- InChI Key
- UBXDWYFLYYJQFR-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C8H8O5/c1-13-7-5(9)2-4(8(11)12)3-6(7)10/h2-3,9-10H,1H3,(H,11,12)
- SMILES
COC1=C(O)C=C(C=C1O)C(O)=O
- Structure
Structure for 4'-O-Methylgallic acid
Calculated Properties
- Solubility (ALOGPS)
- 4.93e+00 g/l
- LogS (ALOGPS)
- -1.57
- LogP (ALOGPS)
- 1.32
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 2
- Polar Surface Area
- 86.99000000000001
- Refractivity
- 43.7392
- Polarizability
- 16.79672354233999
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -4.857231269035329
- pKa (strongest acidic)
- 3.9282695444090763
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Phenolic acids
- Sub-class
- Hydroxybenzoic acids
Taxonomy as Metabolite
- Metabolite Family
- (Poly)phenol metabolites
- Metabolite Class
- Phenolic acid metabolites
- Metabolite Sub-class
- Benzoic and hippuric acids
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Black tea Flavan-3-ols | Polyphenols | Flavonoids | Flavan-3-ols | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Benzene and substituted derivatives
- Super-class
- Benzenoids
- Sub-class
- Benzoic acids and derivatives
- Direct Parent Name
- Gallic acid and derivatives
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Alkyl aryl ethers", "Anisoles", "Benzoic acids", "Benzoyl derivatives", "Carboxylic acids", "Hydrocarbon derivatives", "Methoxybenzenes", "Methoxyphenols", "Monocarboxylic acids and derivatives", "Organic oxides", "P-methoxybenzoic acids and derivatives", "Phenoxy compounds", "Resorcinols"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Benzoic acid", "Benzoyl", "Carboxylic acid", "Carboxylic acid derivative", "Ether", "Gallic acid or derivatives", "Hydrocarbon derivative", "Methoxybenzene", "Methoxyphenol", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "P-methoxybenzoic acid or derivatives", "Phenol", "Phenol ether", "Phenoxy compound", "Resorcinol"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (39.99436552,0.9518866176);(41.00219012,1.245628659);(43.01783932,1.355660164);(44.02566392,0.75006296);(44.99710422,1.288611762);(67.98927962,0.8164617124);(95.98419372,0.7586984298);(96.99201832,0.8641180323);(99.00766752,0.8859742683);(109.9998429,0.7773737034);(112.0154921,1.083860594);(113.0233167,1.034903756);(125.0233167,2.217089312);(137.0233167,0.7285062132);(138.0311413,5.663026068);(139.0389659,4.075320109);(140.0104062,0.7861222231);(140.0467905,7.506378507);(141.0182308,1.163468026);(151.0025816,1.710323238);(154.0260554,1.832145007);(155.03388,0.8424590016);(156.0417046,1.273474957);(166.0260554,8.407767131);(167.0294535,0.7731032878);(167.03388,4.71003649);(168.0053203,2.259871494);(169.0131449,4.538020363);(183.0287941,2.520107324);(184.0366187,15.27850963);(185.0400294,1.415187705) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (59.03115062,1.230220944);(72.03897522,0.9534469423);(73.04679982,6.165481174);(75.02606472,2.321609634);(113.0417139,0.9788803389);(115.0573631,3.81992157);(167.0522772,0.9906064297);(169.0679264,0.9449276727);(239.0734038,0.9121002976);(241.0710659,1.641325136);(243.0867151,1.688648023);(257.1023643,1.368402462);(269.1023643,1.305383583);(281.1023643,0.9497691097);(282.1101889,0.9861847665);(283.1180135,1.559617868);(284.1258381,1.404187047);(310.105103,1.190037004);(311.1129276,4.173361347);(312.1148676,1.097316642);(313.0921925,1.558561225);(327.1078417,3.272680992);(328.1156663,3.300609648);(329.117612,0.8695735302);(329.1234909,1.79392609);(355.121153,1.857640837);(384.1238917,1.489927508);(385.1317163,9.108629793);(386.1334082,3.071709494);(387.1311889,1.485188294);(400.1551901,1.219557114) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (39.99436552,0.9518866176);(41.00219012,1.245628659);(43.01783932,1.355660164);(44.02566392,0.75006296);(44.99710422,1.288611762);(67.98927962,0.8164617124);(95.98419372,0.7586984298);(96.99201832,0.8641180323);(99.00766752,0.8859742683);(109.9998429,0.7773737034);(112.0154921,1.083860594);(113.0233167,1.034903756);(125.0233167,2.217089312);(137.0233167,0.7285062132);(138.0311413,5.663026068);(139.0389659,4.075320109);(140.0104062,0.7861222231);(140.0467905,7.506378507);(141.0182308,1.163468026);(151.0025816,1.710323238);(154.0260554,1.832145007);(155.03388,0.8424590016);(156.0417046,1.273474957);(166.0260554,8.407767131);(167.0294535,0.7731032878);(167.03388,4.71003649);(168.0053203,2.259871494);(169.0131449,4.538020363);(183.0287941,2.520107324);(184.0366187,15.27850963);(185.0400294,1.415187705) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (17.03912516,0.0335373355);(19.01838972,0.0272105159);(31.01838972,0.0064817657);(41.03912516,0.0000775158);(43.01838972,0.0016060858);(44.99765427,0.0159032002);(47.04968984,0.0084227439);(67.01838972,0.0006864657);(69.03403978,0.0001193873);(71.01330434,0.0081829381);(73.0289544,0.1917799795);(75.04460446,0.0001815294);(85.0289544,0.0001156129);(92.99765427,0.0015302405);(95.01330434,0.032436923);(97.0289544,0.0007224815);(99.04460446,0.0033142395);(111.0446045,0.0193187897);(113.023869,0.010809428);(115.0395191,0.0140349253);(123.0446045,0.0523276772);(125.023869,0.1989466116);(127.0031336,0.0002528519);(137.023869,0.0086451227);(139.0031336,0.1517695546);(141.0551691,3.914914515);(143.0344337,0.2713552882);(155.0344337,0.4862294585);(167.0344337,0.8922524676);(169.0136983,0.6664343254);(185.0449984,92.98040002) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (17.03912516,0.0110920892);(19.01838972,0.0429623814);(31.01838972,0.045329276);(41.03912516,0.0131831271);(43.01838972,0.0922929978);(44.99765427,0.0652625772);(47.04968984,1.00178443);(56.99765427,0.0090511392);(67.01838972,0.1011927516);(69.03403978,0.0286710487);(71.01330434,0.3122499371);(73.0289544,1.090715762);(75.04460446,0.1931736584);(92.99765427,0.0203354181);(95.01330434,0.1099450205);(97.0289544,0.0010193526);(99.04460446,0.0423825202);(111.0446045,0.1413933282);(113.023869,0.3788982639);(115.0395191,0.0453120938);(123.0446045,0.5142869025);(125.023869,1.668306172);(127.0031336,0.0009672051);(137.023869,0.0797451173);(139.0031336,0.2342955517);(141.0551691,14.73351243);(143.0344337,0.4510023316);(155.0344337,0.9134230632);(167.0344337,1.249429982);(169.0136983,1.850513304);(185.0449984,74.55827077) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (17.03912516,0.1429094344);(19.01838972,0.1782956849);(31.01838972,0.1508543578);(41.03912516,0.3433566752);(43.01838972,0.5370321449);(44.99765427,0.3365951132);(47.04968984,0.0732864444);(56.99765427,0.0225086662);(67.01838972,2.932391574);(69.03403978,0.9291984801);(71.01330434,1.749726028);(73.0289544,0.9436396443);(85.0289544,0.1647054992);(92.99765427,0.4419578964);(95.01330434,10.30048479);(97.0289544,0.9351466795);(99.04460446,0.8922050818);(111.0446045,4.45588708);(113.023869,4.080179297);(115.0395191,0.267426554);(123.0446045,8.459827714);(125.023869,24.98301732);(127.0031336,0.3262203715);(137.023869,2.728204116);(139.0031336,3.061930664);(141.0551691,8.526323404);(143.0344337,1.345276281);(155.0344337,4.15096689);(167.0344337,4.57555126);(169.0136983,7.260752451);(185.0449984,4.704142404) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (15.0234751,0.0526263887);(29.00273965,0.0072856249);(39.0234751,0.0039594101);(41.00273965,0.0170532276);(44.99765427,0.0000478062);(45.03403978,0.0009123364);(65.00273965,0.0159372328);(67.01838972,0.0231787796);(68.99765427,0.0118700742);(71.01330434,0.0488947445);(83.01330434,0.0001743548);(92.99765427,0.0032830803);(97.0289544,0.055750263);(109.0289544,0.3274704393);(111.008219,0.1141385054);(113.023869,0.0199147736);(121.0289544,0.293804366);(123.008219,2.532319048);(124.9874835,0.0012870115);(135.008219,0.0103932262);(136.9874835,0.0227804194);(139.0395191,25.31090844);(141.0187836,0.0949689703);(153.0187836,0.4164366438);(165.0187836,0.2915057472);(166.9980482,0.8489183901);(183.0293483,69.47418069) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (15.0234751,0.1061557078);(29.00273965,0.046209486);(39.0234751,0.0959796429);(41.00273965,0.171101183);(44.99765427,0.0025898587);(45.03403978,0.0263373501);(65.00273965,0.1708732815);(67.01838972,0.729093691);(68.99765427,0.6080500303);(71.01330434,0.0526302112);(83.01330434,0.0021721541);(92.99765427,0.4993330867);(97.0289544,1.825542499);(109.0289544,1.898316684);(111.008219,0.9957014004);(113.023869,0.0725156664);(121.0289544,0.6243862886);(123.008219,17.31587904);(124.9874835,0.0499093696);(135.008219,0.074098878);(136.9874835,0.4656861298);(139.0395191,33.30543378);(141.0187836,0.9394700158);(153.0187836,1.23213447);(165.0187836,0.3930752544);(166.9980482,6.3110894);(183.0293483,31.98623544) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (15.0234751,0.2153291912);(29.00273965,0.2292118256);(39.0234751,0.2802706293);(41.00273965,1.821622699);(44.99765427,2.098434084);(45.03403978,0.2581843769);(65.00273965,2.441056949);(67.01838972,4.311000266);(68.99765427,3.160927345);(71.01330434,2.933074103);(83.01330434,0.148448982);(92.99765427,4.362422792);(97.0289544,2.024540495);(109.0289544,3.025916781);(111.008219,5.580969009);(113.023869,0.3641956434);(121.0289544,1.540567791);(123.008219,31.47242324);(124.9874835,1.208283274);(135.008219,0.66771277);(136.9874835,7.93312715);(139.0395191,6.457497516);(141.0187836,1.565604589);(153.0187836,1.351492976);(165.0187836,0.611399214);(166.9980482,11.75170045);(183.0293483,2.184585866) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (123.04406,16.78);(141.05462,37.55);(141.05462,37.55);(141.05462,37.55);(141.05462,37.55);(167.03389,100.0);(167.03389,100.0);(167.03389,100.0);(167.03389,100.0);(167.03389,100.0);(167.03389,100.0);(185.04445,49.12);(185.04445,49.12);(185.04445,49.12);(185.04445,49.12) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (97.02841,17.77);(97.02841,17.77);(97.02841,17.77);(97.02841,17.77);(97.02841,17.77);(111.04406,11.32);(123.04406,10.64);(125.02332,14.19);(125.02332,14.19);(139.03897,58.27);(139.03897,58.27);(139.03897,58.27);(139.03897,58.27);(139.03897,58.27);(141.05462,42.07);(141.05462,42.07);(141.05462,42.07);(141.05462,42.07);(167.03389,100.0);(167.03389,100.0);(167.03389,100.0);(167.03389,100.0);(167.03389,100.0);(167.03389,100.0);(185.04445,72.08);(185.04445,72.08);(185.04445,72.08);(185.04445,72.08) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (39.02293,100.0);(41.03858,30.28);(44.99711,26.17);(53.00219,42.25);(55.01784,68.68);(55.01784,68.68);(67.01784,50.6);(68.99711,28.9);(68.99711,28.9);(69.03349,28.01);(69.03349,28.01);(69.03349,28.01);(71.01276,22.51);(71.01276,22.51);(71.01276,22.51);(85.02841,20.51);(95.01276,14.15);(95.01276,14.15);(95.01276,14.15);(95.01276,14.15);(97.02841,17.68);(97.02841,17.68);(97.02841,17.68);(97.02841,17.68);(97.02841,17.68);(99.00767,13.06);(99.00767,13.06);(113.02332,9.67);(113.02332,9.67);(125.02332,11.64);(125.02332,11.64) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (139.04007,43.91);(139.04007,43.91);(139.04007,43.91);(183.0299,100.0);(183.0299,100.0);(183.0299,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (109.0295,30.18);(123.00877,100.0);(123.00877,100.0);(123.00877,100.0);(139.04007,79.12);(139.04007,79.12);(139.04007,79.12);(183.0299,40.24);(183.0299,40.24);(183.0299,40.24) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00329,76.78);(53.00329,16.26);(65.00329,29.62);(67.01894,100.0);(68.9982,9.92);(71.01385,20.84);(71.01385,20.84);(71.01385,20.84);(95.01385,10.43);(95.01385,10.43);(95.01385,10.43);(95.01385,10.43);(111.00877,16.46);(111.00877,16.46);(123.00877,43.75);(123.00877,43.75);(123.00877,43.75) |
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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Black tea Flavan-3-ols | 4'-O-Methylgallic acid | human | urine | host-gut microbiota co-metabolite | Not Available | Not Available | 1-5% | C8H8O5 | 184.037173358 | Detailed Intervention Studies | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|