PhytoHub: Showing entry for 4ʹ-methoxyhippuric acid

4ʹ-methoxyhippuric acid

Identification

PhytoHub ID

PHUB001990

Name

4ʹ-methoxyhippuric acid

Systematic Name

4ʹ-methoxyhippuric acid

Synonyms

2-(4-ethoxybenzamido)acetic acid
4-methoxyhippuric acid
N-(4-methoxybenzoyl)glycine

CAS Number

13214-64-7

Average Mass

209.201

Monoisotopic Mass

209.068807838

Chemical Formula

C₁₀H₁₁NO₄

IUPAC Name

2-[(4-methoxyphenyl)formamido]acetic acid

InChI Key

SIEIOUWSTGWJGE-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C10H11NO4/c1-15-8-4-2-7(3-5-8)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)

SMILES

COC1=CC=C(C=C1)C(=O)NCC(O)=O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.24e+00 g/l
LogS (ALOGPS): -2.23
LogP (ALOGPS): 0.49
Hydrogen Acceptors: 4
Hydrogen Donors: 2
Rotatable Bond Count: 4
Polar Surface Area: 75.63
Refractivity: 52.5809
Polarizability: 20.633150616780217
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -1.1762786679703232
pKa (strongest acidic): 3.12771233241685
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: Benzoic and hippuric acids

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Benzene and substituted derivatives
Super-class: Benzenoids
Sub-class: Benzoic acids and derivatives
Direct Parent Name: Hippuric acids
Alternative Parent Names: ["Alkyl aryl ethers", "Anisoles", "Benzoyl derivatives", "Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Methoxybenzenes", "Monocarboxylic acids and derivatives", "N-acyl-alpha amino acids", "Organic oxides", "Organonitrogen compounds", "Organopnictogen compounds", "Phenoxy compounds", "Secondary carboxylic acid amides"]
External Descriptor Annotations: Not Available
Substituent Names: ["Alkyl aryl ether", "Alpha-amino acid or derivatives", "Anisole", "Aromatic homomonocyclic compound", "Benzoyl", "Carbonyl group", "Carboxamide group", "Carboxylic acid", "Carboxylic acid derivative", "Ether", "Hippuric acid", "Hydrocarbon derivative", "Methoxybenzene", "Monocarboxylic acid or derivatives", "N-acyl-alpha amino acid or derivatives", "N-acyl-alpha-amino acid", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Phenol ether", "Phenoxy compound", "Secondary carboxylic acid amide"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(25.00727602,1.108700468);(27.02292522,2.53374004);(59.03115062,0.9743861479);(69.03348852,1.035981397);(73.01041552,0.8581381613);(73.04679982,7.414741864);(75.02606472,3.179302839);(81.03348852,1.251312058);(89.00219012,0.8342468755);(89.04171392,4.176220143);(90.04953852,1.432361265);(91.01783932,1.284196316);(91.05736312,1.243108199);(93.03348852,1.513796195);(105.0334885,1.41525918);(107.0491377,1.444201328);(108.0569623,0.8015936447);(117.036628,1.596344222);(120.0443863,0.8231214937);(134.0362272,1.010011086);(134.0600355,0.9072644733);(135.0440518,5.500326465);(136.0518764,1.883306627);(164.0705988,3.672810463);(165.0784234,0.8017615708);(192.0655129,2.578052844);(208.060427,1.197661738);(209.0682516,1.152764422);(264.1050367,1.022539155);(265.076477,0.8089242916);(266.0843016,3.846835792)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(25.00727602,1.843114254);(27.02292522,3.250979925);(29.03857442,0.9187711345);(30.03382302,0.9518222038);(44.99710422,4.164575757);(55.01783932,0.971188127);(59.01275342,1.259650595);(65.00219012,0.9222168205);(67.01783932,1.105405306);(69.03348852,1.309016003);(81.03348852,2.005668343);(89.00219012,1.906976565);(91.01783932,2.986125977);(93.03348852,2.313208348);(105.0334885,3.410444941);(107.0491377,2.293775327);(108.0569623,1.09537742);(121.0284026,0.9149358101);(134.0362272,2.211372198);(135.0440518,12.36796669);(136.0474479,1.129829809);(136.0518764,2.840662342);(137.059701,0.9043248271);(163.0627742,1.03562988);(164.0705988,3.024028712);(165.0784234,1.472744581);(166.0498637,1.017657828);(191.0576883,2.121561718);(192.0655129,2.07196151);(194.0447778,1.409502878);(209.0682516,1.396531396)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(25.00727602,1.843114254);(27.02292522,3.250979925);(29.03857442,0.9187711345);(30.03382302,0.9518222038);(44.99710422,4.164575757);(55.01783932,0.971188127);(59.01275342,1.259650595);(65.00219012,0.9222168205);(67.01783932,1.105405306);(69.03348852,1.309016003);(81.03348852,2.005668343);(89.00219012,1.906976565);(91.01783932,2.986125977);(93.03348852,2.313208348);(105.0334885,3.410444941);(107.0491377,2.293775327);(108.0569623,1.09537742);(121.0284026,0.9149358101);(134.0362272,2.211372198);(135.0440518,12.36796669);(136.0474479,1.129829809);(136.0518764,2.840662342);(137.059701,0.9043248271);(163.0627742,1.03562988);(164.0705988,3.024028712);(165.0784234,1.472744581);(166.0498637,1.017657828);(191.0576883,2.121561718);(192.0655129,2.07196151);(194.0447778,1.409502878);(209.0682516,1.396531396)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(59.01275576,4.463850278);(107.0491413,4.567810641);(135.0440559,23.33109747);(164.070605,9.513312312);(192.0655196,10.04464706);(210.0760843,34.32510487)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(58.02874017,3.137664647);(59.01275576,7.760289982);(76.03930485,3.362946861);(107.0491413,9.27584369);(135.0440559,30.29386126);(164.070605,13.50831435);(192.0655196,6.172455339);(210.0760843,6.770121659)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(28.01817548,1.658750002);(39.02292652,1.517926547);(49.00727645,1.503511064);(51.02292652,2.83058739);(59.01275576,2.84070612);(63.02292652,8.346931748);(65.03857658,2.099983601);(69.0334912,1.952250534);(79.01784114,3.972525499);(79.05422664,2.100460759);(81.0334912,3.681830153);(89.00219107,4.754602165);(91.01784114,7.847606981);(93.0334912,2.78026986);(105.0334912,6.249167911);(107.0491413,15.8529793);(109.0284058,2.156181269);(135.0440559,8.779166223)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(74.02475195,1.928030787);(107.0502384,2.073359811);(162.0560521,1.522094606);(164.0717021,11.34998819);(190.0509667,9.44387599);(208.0615314,63.09058326)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(56.01418726,2.429067855);(74.02475195,5.594572272);(100.0040165,4.44364559);(107.0502384,9.318088843);(148.040402,4.80951579);(162.0560521,2.480885231);(164.0717021,9.701899377);(180.0302313,1.815008744);(190.0509667,4.216688917);(192.0302313,5.860322093);(208.0615314,30.3451589)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(28.01927264,1.246456078);(29.00328823,1.040828786);(41.9985372,3.63725821);(44.99820285,2.578745339);(49.00837361,0.8658024804);(51.02402368,1.483479552);(55.0189383,1.441605018);(56.01418726,10.54245768);(59.01385292,1.293465816);(63.02402368,3.16378196);(65.03967374,1.358644053);(72.00910188,1.764232663);(74.02475195,19.23099521);(77.03967374,4.534536413);(79.0189383,1.297194468);(81.03458836,1.627025316);(93.03458836,6.079968197);(100.0040165,4.268128981);(102.0196666,1.215377717);(107.0502384,5.768797879);(121.029503,0.8586405918);(135.045153,0.9349758013);(148.040402,1.821635736);(164.0353166,0.8533776017);(192.0302313,1.856520199)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(107.05024,82.69);(107.05024,82.69);(107.05024,82.69);(107.05024,82.69);(148.0404,54.39);(164.0717,100.0);(164.0717,100.0);(164.0717,100.0);(164.0717,100.0);(190.05097,41.37);(190.05097,41.37);(208.06153,54.37);(208.06153,54.37);(208.06153,54.37);(208.06153,54.37)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(59.01385,4.88);(77.03967,17.9);(93.03459,11.74);(93.03459,11.74);(107.05024,100.0);(107.05024,100.0);(107.05024,100.0);(107.05024,100.0);(132.04549,30.86);(134.06114,4.52);(135.04515,4.06);(135.04515,4.06);(148.0404,4.95);(164.0717,11.24);(164.0717,11.24);(164.0717,11.24);(164.0717,11.24)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(51.02402,35.98);(56.01419,12.02);(63.02402,23.47);(74.02475,35.89);(77.03967,59.22);(93.03459,100.0);(93.03459,100.0);(107.05024,91.88);(107.05024,91.88);(107.05024,91.88);(107.05024,91.88);(118.02984,23.43);(120.04549,16.38);(132.04549,33.84);(134.06114,22.5);(148.0404,89.33);(206.04588,17.29)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(135.04406,100.0);(135.04406,100.0);(135.04406,100.0);(210.07608,8.17);(210.07608,8.17);(210.07608,8.17);(210.07608,8.17)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(58.02874,9.37);(58.02874,9.37);(76.0393,5.15);(107.04914,13.35);(107.04914,13.35);(107.04914,13.35);(107.04914,13.35);(107.04914,13.35);(109.06479,11.94);(109.06479,11.94);(109.06479,11.94);(109.06479,11.94);(109.06479,11.94);(135.04406,100.0);(135.04406,100.0);(135.04406,100.0);(137.05971,9.92);(137.05971,9.92);(137.05971,9.92);(137.05971,9.92);(164.0706,41.04);(164.0706,41.04);(164.0706,41.04);(164.0706,41.04);(192.06552,8.29);(192.06552,8.29);(192.06552,8.29)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(51.02293,25.81);(53.03858,8.35);(63.02293,25.71);(67.01784,19.68);(79.01784,14.05);(79.01784,14.05);(79.05423,39.59);(81.03349,25.11);(81.03349,25.11);(81.03349,25.11);(81.06988,9.8);(91.01784,22.65);(93.03349,10.7);(93.03349,10.7);(105.03349,18.98);(107.04914,91.47);(107.04914,91.47);(107.04914,91.47);(107.04914,91.47);(107.04914,91.47);(121.02841,11.84);(135.04406,100.0);(135.04406,100.0);(135.04406,100.0)

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

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Showing entry for 4ʹ-methoxyhippuric acid