metabolite

Showing entry for 2-Methoxyphenylacetic acid

Identification

PhytoHub ID
PHUB001130
Name
2-Methoxyphenylacetic acid
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
166.176
Monoisotopic Mass
166.062994182
Chemical Formula
C9H10O3
IUPAC Name
2-(2-methoxyphenyl)acetic acid
InChI Key
IVEWTCACRDEAOB-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C9H10O3/c1-12-8-5-3-2-4-7(8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
SMILES
COC1=CC=CC=C1CC(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.24e+00 g/l
LogS (ALOGPS)
-1.87
LogP (ALOGPS)
1.67
Hydrogen Acceptors
3
Hydrogen Donors
1
Rotatable Bond Count
3
Polar Surface Area
46.53
Refractivity
43.8288
Polarizability
16.717943661534882
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-4.836547743502821
pKa (strongest acidic)
4.11800146198128
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
(Poly)phenol metabolites
Class
Phenolic acid metabolites
Sub-class
Phenylacetic acids

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
QuercetinPolyphenolsFlavonoidsFlavonolsShow Food Phytochemical

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 TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(29.03857442,1.410454311);(39.02292522,1.963721672);(41.03857442,1.609504225);(44.99710422,3.09733925);(49.00727602,4.477132981);(50.01510062,1.338714911);(51.02292522,3.936611702);(53.03857442,4.457861607);(63.02292522,1.950775871);(77.03857442,3.035680353);(79.01783932,1.519567808);(81.03348852,1.624430875);(91.05422362,4.418933298);(93.03348852,2.325603613);(93.06987282,1.445480634);(95.04913772,1.345308893);(105.0334885,3.389247008);(106.0413131,1.652757015);(107.0491377,3.344897007);(120.0569623,6.708693388);(121.0647869,13.19834568);(122.0726115,5.578007306);(123.0440518,4.757369822);(134.0362272,2.244980945);(136.0518764,1.754780526);(148.0518764,2.706676565);(149.059701,2.819050412);(150.0311413,1.618058247);(151.0389659,3.417048676);(165.0546151,1.594652525);(166.0624397,5.258312869)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(19.01838972,0.2160734848);(44.99765427,0.0807190355);(51.0234751,0.1409066651);(53.03912516,0.0794467394);(55.01838972,0.0344833975);(57.03403978,0.0449254684);(67.01838972,0.0315303813);(71.01330434,0.0553614018);(71.04968984,0.0422788456);(73.0289544,0.0649847938);(81.03403978,0.041792465);(83.04968984,0.0446305226);(85.0289544,0.0909767778);(91.01838972,0.0272301739);(93.07042529,0.0269730679);(95.04968984,0.0505421693);(97.0289544,0.0506016182);(107.0496898,0.1073927078);(109.0289544,0.0527197635);(111.0446045,0.0550050344);(115.0395191,0.0720170295);(119.0496898,0.8443869588);(121.0289544,0.0373106379);(123.0446045,0.0692566339);(123.08099,2.097099627);(133.0289544,0.2255225193);(137.0602545,0.6435908241);(141.0551691,0.1620205973);(149.0602545,40.56548021);(151.0395191,0.2560486377);(167.0708192,53.68869181)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(51.0234751,1.780741492);(53.03912516,0.4501568941);(55.01838972,0.9259159072);(65.03912516,0.422204283);(67.01838972,0.2380216211);(71.01330434,0.8370649967);(73.0289544,1.579244979);(73.06533991,0.5492919156);(81.03403978,0.5427552615);(83.04968984,0.2289896734);(85.0289544,0.2356333152);(91.01838972,0.3662730888);(93.03403978,0.4473925273);(95.01330434,0.2147681099);(95.04968984,0.3181967915);(97.0289544,0.479606038);(97.06533991,0.410593809);(103.0183897,0.3455170278);(107.0496898,1.115626534);(109.0289544,0.854440173);(111.0446045,0.3139859886);(119.0496898,1.804496961);(121.0289544,0.4681132247);(123.0446045,0.4328678501);(123.08099,8.967287708);(133.0289544,0.7061157224);(137.0602545,0.5009001829);(141.0551691,0.4277929223);(149.0602545,41.82005627);(151.0395191,0.5971011079);(167.0708192,31.61884762)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(27.0234751,2.364180302);(41.03912516,1.804096389);(44.99765427,1.447260553);(51.0234751,8.413938156);(53.03912516,2.191963311);(55.01838972,4.786210229);(65.03912516,8.088548988);(67.01838972,1.030516481);(67.05477522,0.9019080937);(71.01330434,3.802961876);(73.0289544,3.311156574);(77.03912516,6.576072645);(85.0289544,2.039681558);(91.01838972,2.191544073);(93.03403978,1.092018271);(93.07042529,3.414536388);(95.04968984,0.9184419288);(97.06533991,0.7324349082);(103.0183897,2.475470982);(107.0496898,10.91636394);(109.0289544,2.024463335);(111.0446045,2.139439961);(119.0496898,7.462271324);(121.0289544,1.818505714);(123.08099,3.726591974);(133.0289544,2.847308469);(137.0602545,2.776109139);(141.0551691,0.764272593);(149.0602545,2.936623491);(151.0395191,3.037762717);(167.0708192,1.967345639)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(15.0234751,0.0472624292);(17.00273965,0.1930990097);(55.01838972,0.1637265125);(57.03403978,0.0556483505);(63.0234751,0.0083012265);(65.03912516,0.0123905566);(69.03403978,0.0402628836);(79.01838972,0.04124588);(81.03403978,0.1954466281);(83.01330434,0.0443362256);(91.05477522,0.7489029913);(92.99765427,0.0113373263);(93.03403978,0.0871357587);(95.01330434,0.009532978);(95.04968984,0.0596394972);(97.0289544,0.0215496053);(105.0340398,3.128579759);(109.0289544,0.035812113);(113.023869,0.2433475237);(115.0395191,0.0704877018);(117.0340398,0.0419126769);(119.0133043,0.0177639385);(121.0653399,30.14007741);(125.023869,0.0147368298);(131.0133043,0.0111734961);(135.0446045,0.6090472615);(137.023869,0.0089554648);(139.0395191,0.2019761737);(147.0446045,3.162291505);(149.023869,0.712464293);(165.0551691,59.861556)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(15.0234751,0.1217203374);(17.00273965,0.2992184524);(51.0234751,0.0684783974);(53.00273965,0.0577898049);(55.01838972,0.1136221387);(57.03403978,0.0527983515);(65.03912516,0.3208704701);(69.03403978,0.0998567348);(71.01330434,0.1229293754);(75.0234751,0.0469176524);(79.01838972,0.1288031878);(81.03403978,0.1989445316);(83.01330434,0.0634957403);(91.01838972,0.0711102963);(91.05477522,2.354172332);(95.01330434,0.0795165993);(95.04968984,0.2110941161);(105.0340398,13.61851192);(107.0133043,0.329539596);(109.0289544,0.3352060538);(113.023869,0.2227529149);(117.0340398,0.3106926776);(119.0133043,0.153887339);(121.0653399,26.27760064);(131.0133043,0.5151248153);(135.0446045,1.663544477);(137.023869,0.1141989635);(139.0395191,0.542379451);(147.0446045,5.721195327);(149.023869,6.803092231);(165.0551691,38.98093508)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(41.00273965,0.8883748048);(44.99765427,1.467920066);(49.00782503,1.662840276);(51.0234751,2.080280638);(53.00273965,0.7729041891);(55.01838972,6.327743158);(68.99765427,0.9884896811);(69.03403978,1.303300679);(75.0234751,2.21980956);(79.01838972,1.329602464);(81.03403978,1.922846114);(83.01330434,1.128609827);(91.05477522,4.06942666);(92.99765427,1.033703923);(95.01330434,1.482846769);(95.04968984,0.9071239737);(97.0289544,1.829482146);(101.0027397,2.533130385);(105.0340398,21.13701815);(107.0133043,0.8083493918);(113.023869,1.753322665);(117.0340398,3.792445191);(119.0133043,7.29912917);(121.0289544,0.8813143959);(121.0653399,3.30754487);(131.0133043,3.377542253);(135.0446045,2.986306491);(139.0395191,1.413229874);(147.0446045,6.346064196);(149.023869,11.11862457);(165.0551691,1.830673469)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
QuercetinAcerolaFruit, Tropical fruits PublicationsShow
QuercetinAmerican cranberryFruit, Berries PublicationsShow
QuercetinAngelicaHerbs and Spices PublicationsShow
QuercetinAppleFruit, Pomes PublicationsShow
QuercetinApple juiceBeverages, Non-alcoholic PublicationsShow
QuercetinBlack teaTeas and herbal teas PublicationsShow
QuercetinBlackberryFruit, Berries PublicationsShow
QuercetinBroccoliVegetables, Cabbages PublicationsShow
QuercetinCherry tomatoVegetables, Fruit vegetables PublicationsShow
QuercetinEuropean cranberryFruit, Berries PublicationsShow
QuercetinGreen teaTeas and herbal teas PublicationsShow
QuercetinLettuceVegetables, Leaf vegetables PublicationsShow
QuercetinOnionVegetables, Onion-family PublicationsShow
QuercetinOrange juiceBeverages, Non-alcoholic PublicationsShow
QuercetinParsnipVegetables, Root vegetables PublicationsShow
QuercetinTomatoVegetables, Fruit vegetables PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Quercetin 2-Methoxyphenylacetic acidhumanurinegut microbiota metaboliteNot AvailableNot AvailableNot AvailableC9H10O3166.062994182 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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