PhytoHub: Showing entry for 3'-Methoxyphenylacetic acid

3'-Methoxyphenylacetic acid

Identification

PhytoHub ID

PHUB002138

Name

3'-Methoxyphenylacetic acid

Systematic Name

3'-Methoxyphenylacetic acid

Synonyms

3-methoxyphenylacetic acid
3-methoxyphenylethanoic acid

CAS Number

1798-09-0

Average Mass

166.176

Monoisotopic Mass

166.062994182

Chemical Formula

C₉H₁₀O₃

IUPAC Name

2-(3-methoxyphenyl)acetic acid

InChI Key

LEGPZHPSIPPYIO-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C9H10O3/c1-12-8-4-2-3-7(5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)

SMILES

COC1=CC=CC(CC(O)=O)=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.67e+00 g/l
LogS (ALOGPS): -2.00
LogP (ALOGPS): 1.71
Hydrogen Acceptors: 3
Hydrogen Donors: 1
Rotatable Bond Count: 3
Polar Surface Area: 46.53
Refractivity: 43.8288
Polarizability: 16.76193446302375
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -4.826163508284621
pKa (strongest acidic): 4.11643275400136
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: Phenylacetic acids

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Phenol ethers
Super-class: Benzenoids
Sub-class: Anisoles
Direct Parent Name: Anisoles
Alternative Parent Names: ["Alkyl aryl ethers", "Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Methoxybenzenes", "Monocarboxylic acids and derivatives", "Organic oxides", "Phenoxy compounds"]
External Descriptor Annotations: Not Available
Substituent Names: ["Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "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", "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	(25.00727602,1.391259956);(27.02292522,1.271386951);(39.02292522,2.007535648);(41.03857442,1.322715456);(44.99710422,1.572130697);(49.00727602,1.490610782);(51.02292522,0.9714279507);(63.02292522,1.817876704);(65.03857442,1.707681437);(67.05422362,1.576730364);(79.01783932,1.02200974);(80.02566392,1.061200395);(81.03348852,1.638952777);(91.05422362,3.175431015);(93.06987282,1.032391314);(106.0413131,1.459751787);(107.0491377,3.054879915);(120.0569623,5.128213705);(121.0647869,10.78092521);(122.0362272,0.91056492);(122.0681891,0.984044466);(122.0726115,3.909204841);(123.0440518,2.249389558);(134.0362272,0.7831257891);(136.0518764,0.7288538883);(148.0518764,2.341426118);(149.059701,1.091761888);(150.0311413,1.710986806);(151.0389659,2.972702861);(165.0546151,1.029129315);(166.0624397,3.553919044)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.8769961574);(39.02292522,1.057558479);(59.03115062,1.031369864);(63.02292522,1.131547505);(65.03857442,1.575872532);(67.05422362,1.470995122);(71.03115062,0.9130081476);(73.01041552,0.9794234145);(73.04679982,8.935171642);(75.02606472,3.8103542);(81.03348852,0.9945256968);(89.04171392,5.605194791);(90.04953852,1.87194425);(91.05422362,2.738820955);(91.05736312,1.592368811);(93.06987282,0.7743913733);(107.0491377,1.949508002);(117.036628,1.413059889);(120.0569623,2.395916057);(121.0647869,8.884246415);(122.0681891,0.8109223787);(122.0726115,1.992809136);(123.0804361,0.7859697327);(149.059701,1.997110165);(165.0546151,1.503293272);(166.0624397,1.446937932);(167.0702643,0.9455833663);(195.0835756,1.128051773);(222.0706651,1.136242541);(223.0784897,4.083155946);(238.1019635,1.058085712)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(25.00727602,1.391259956);(27.02292522,1.271386951);(39.02292522,2.007535648);(41.03857442,1.322715456);(44.99710422,1.572130697);(49.00727602,1.490610782);(51.02292522,0.9714279507);(63.02292522,1.817876704);(65.03857442,1.707681437);(67.05422362,1.576730364);(79.01783932,1.02200974);(80.02566392,1.061200395);(81.03348852,1.638952777);(91.05422362,3.175431015);(93.06987282,1.032391314);(106.0413131,1.459751787);(107.0491377,3.054879915);(120.0569623,5.128213705);(121.0647869,10.78092521);(122.0362272,0.91056492);(122.0681891,0.984044466);(122.0726115,3.909204841);(123.0440518,2.249389558);(134.0362272,0.7831257891);(136.0518764,0.7288538883);(148.0518764,2.341426118);(149.059701,1.091761888);(150.0311413,1.710986806);(151.0389659,2.972702861);(165.0546151,1.029129315);(166.0624397,3.553919044)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(25.00727602,1.391259956);(27.02292522,1.271386951);(39.02292522,2.007535648);(41.03857442,1.322715456);(44.99710422,1.572130697);(49.00727602,1.490610782);(51.02292522,0.9714279507);(63.02292522,1.817876704);(65.03857442,1.707681437);(67.05422362,1.576730364);(79.01783932,1.02200974);(80.02566392,1.061200395);(81.03348852,1.638952777);(91.05422362,3.175431015);(93.06987282,1.032391314);(106.0413131,1.459751787);(107.0491377,3.054879915);(120.0569623,5.128213705);(121.0647869,10.78092521);(122.0362272,0.91056492);(122.0681891,0.984044466);(122.0726115,3.909204841);(123.0440518,2.249389558);(134.0362272,0.7831257891);(136.0518764,0.7288538883);(148.0518764,2.341426118);(149.059701,1.091761888);(150.0311413,1.710986806);(151.0389659,2.972702861);(165.0546151,1.029129315);(166.0624397,3.553919044)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(107.0491413,5.513336785);(121.0647913,11.05880093);(131.0491413,7.824253955);(135.0440559,1.355266375);(149.0597059,47.20958182);(167.0702706,19.61730665)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(107.0491413,9.79827157);(121.0647913,37.03868306);(123.0804414,3.259103394);(131.0491413,6.048104318);(149.0597059,18.46557081);(167.0702706,7.095278062)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(25.00727645,1.903576675);(39.02292652,2.165098541);(49.00727645,3.59758068);(51.02292652,4.358675771);(63.02292652,9.54838195);(65.03857658,6.003287165);(67.05422664,1.363901689);(79.01784114,1.241134138);(79.05422664,2.829884171);(81.0334912,1.740573811);(91.05422664,9.279366403);(93.0334912,1.502500792);(93.06987671,2.287006457);(95.04914126,2.107208865);(105.0334912,2.299134722);(107.0491413,10.54339831);(117.0334912,1.856413232);(119.0491413,2.159077537);(121.0647913,7.426107255);(131.0491413,1.253770821);(133.0284058,1.29041178);(135.0440559,1.704489127);(149.0597059,1.648702567)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(59.01385292,0.7335912906);(91.0553238,0.803928267);(121.0658885,29.96071696);(135.045153,0.4907588526);(147.045153,13.27264957);(165.0557177,52.34545476)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(59.01385292,5.889174229);(91.0553238,3.272942853);(117.0345884,3.031758792);(121.0658885,27.90493901);(147.045153,20.33700153);(165.0557177,28.07831473)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00328823,11.47351286);(44.99820285,2.672966552);(55.0189383,3.633034286);(59.01385292,17.50046318);(65.03967374,2.174691272);(81.03458836,2.256730518);(91.0189383,3.372839937);(91.0553238,5.271968407);(93.03458836,1.832404562);(109.029503,2.21171974);(117.0345884,8.556658783);(119.0502384,2.992527802);(121.0658885,6.327663124);(135.045153,2.262155892);(147.045153,6.786689257);(165.0557177,1.870357967)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(41.00219,11.61);(107.04914,11.85);(107.04914,11.85);(107.04914,11.85);(107.04914,11.85);(107.04914,11.85);(121.06479,100.0);(121.06479,100.0);(121.06479,100.0);(121.06479,100.0);(121.06479,100.0);(121.06479,100.0);(121.06479,100.0);(149.05971,43.13);(149.05971,43.13);(149.05971,43.13);(149.05971,43.13);(149.05971,43.13);(149.05971,43.13);(149.05971,43.13);(167.07027,33.53);(167.07027,33.53);(167.07027,33.53);(167.07027,33.53);(167.07027,33.53);(167.07027,33.53);(167.07027,33.53)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(41.00219,7.79);(43.01784,5.94);(65.03858,5.73);(65.03858,5.73);(67.05423,10.36);(67.05423,10.36);(79.05423,10.24);(79.05423,10.24);(81.03349,5.42);(81.03349,5.42);(81.03349,5.42);(91.05423,10.69);(93.06988,10.8);(107.04914,38.41);(107.04914,38.41);(107.04914,38.41);(107.04914,38.41);(107.04914,38.41);(121.06479,100.0);(121.06479,100.0);(121.06479,100.0);(121.06479,100.0);(121.06479,100.0);(121.06479,100.0);(121.06479,100.0);(149.05971,9.64);(149.05971,9.64);(149.05971,9.64);(149.05971,9.64);(149.05971,9.64);(149.05971,9.64);(149.05971,9.64);(167.07027,30.14);(167.07027,30.14);(167.07027,30.14);(167.07027,30.14);(167.07027,30.14);(167.07027,30.14);(167.07027,30.14)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(39.02293,22.71);(51.02293,84.19);(53.03858,23.41);(63.02293,100.0);(65.03858,57.27);(65.03858,57.27);(67.05423,20.66);(67.05423,20.66);(79.05423,53.73);(79.05423,53.73);(81.03349,26.35);(81.03349,26.35);(81.03349,26.35);(91.05423,90.21);(93.06988,31.19);(107.04914,47.45);(107.04914,47.45);(107.04914,47.45);(107.04914,47.45);(107.04914,47.45);(121.06479,41.54);(121.06479,41.54);(121.06479,41.54);(121.06479,41.54);(121.06479,41.54);(121.06479,41.54);(121.06479,41.54)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(121.06589,100.0);(121.06589,100.0);(121.06589,100.0);(121.06589,100.0);(121.06589,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(59.01385,7.27);(91.05532,24.94);(121.06589,100.0);(121.06589,100.0);(121.06589,100.0);(121.06589,100.0);(121.06589,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00329,29.62);(44.9982,37.48);(55.01894,20.25);(59.01385,11.12);(63.02402,13.94);(65.03967,15.81);(65.03967,15.81);(83.01385,13.03);(91.05532,100.0);(93.07097,15.11);(117.03459,40.32);(119.05024,17.4);(119.05024,17.4);(119.05024,17.4);(119.05024,17.4);(121.06589,67.95);(121.06589,67.95);(121.06589,67.95);(121.06589,67.95);(121.06589,67.95);(135.04515,12.72);(135.04515,12.72);(135.04515,12.72);(135.04515,12.72)

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

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Showing entry for 3'-Methoxyphenylacetic acid