metabolite

Showing entry for 2-(3,5-Dihydroxybenzamido)acetic acid

Identification

PhytoHub ID
PHUB001384
Name
2-(3,5-Dihydroxybenzamido)acetic acid
Systematic Name
Not Available
Synonyms
  • 3,5-DHBA glycine
CAS Number
Not Available
Average Mass
211.173
Monoisotopic Mass
211.048072394
Chemical Formula
C9H9NO5
IUPAC Name
2-[(3,5-dihydroxyphenyl)formamido]acetic acid
InChI Key
RJGLFRQXIDISBX-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C9H9NO5/c11-6-1-5(2-7(12)3-6)9(15)10-4-8(13)14/h1-3,11-12H,4H2,(H,10,15)(H,13,14)
SMILES
OC(=O)CNC(=O)C1=CC(O)=CC(O)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.89e+00 g/l
LogS (ALOGPS)
-1.86
LogP (ALOGPS)
0.59
Hydrogen Acceptors
5
Hydrogen Donors
4
Rotatable Bond Count
3
Polar Surface Area
106.86000000000001
Refractivity
50.079499999999996
Polarizability
19.461727548607687
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-1.5210434683260423
pKa (strongest acidic)
2.970498539592333
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
Miscellaneous phytochemical metabolites
Class
Alkylresorcinol metabolites
Sub-class
Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
Alkenylresorcinol C19:0PolyphenolsAlkylresorcinolsNot AvailableShow 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
Hippuric acids
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Benzoyl derivatives", "Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "N-acyl-alpha amino acids", "Organic oxides", "Organonitrogen compounds", "Resorcinols", "Secondary carboxylic acid amides"]
External Descriptor Annotations
Not Available
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Alpha-amino acid or derivatives", "Aromatic homomonocyclic compound", "Benzoyl", "Carbonyl group", "Carboxamide group", "Carboxylic acid", "Carboxylic acid derivative", "Hippuric acid", "Hydrocarbon derivative", "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", "Phenol", "Resorcinol", "Secondary carboxylic acid amide"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(71.03115062,0.8438001084);(72.03897522,0.8541031839);(73.04679982,6.390105876);(74.05462442,1.268224956);(75.02606472,4.299464598);(89.04171392,1.958589341);(90.04953852,1.061667987);(91.05736312,0.998531595);(115.0573631,1.252582497);(117.036628,1.687645491);(131.0522772,1.362844441);(310.1289113,1.789021871);(339.1262389,4.215813424);(340.1278634,1.370084218);(354.1497127,2.05366023);(355.1575373,2.376009249);(356.1592277,0.8001945957);(382.1684351,2.627130694);(383.1701318,0.9242280782);(409.1555246,0.8818995045);(410.1633492,3.946484035);(411.1650996,1.434034505);(426.1582633,2.11792563);(427.1600162,0.7703849768);(427.1660879,3.405918247);(428.1678427,1.239396888);(428.1739125,1.136124547);(483.1743133,0.9742162667);(484.1821379,8.211746298);(485.1837293,3.594012898);(486.1817952,1.921870415)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(28.01817382,0.7077509025);(41.00219012,0.890761762);(43.98927962,1.533886169);(44.99710422,5.43003507);(46.00492882,1.037678593);(58.00492882,1.271627973);(59.01275342,2.506286655);(74.02365122,1.054267658);(75.03147582,0.5767152966);(110.0362272,2.163412126);(111.0440518,1.728734919);(112.0518764,1.008186506);(136.0154921,3.914138236);(137.0233167,20.01830657);(138.0267115,1.606113571);(138.0311413,7.126231705);(139.0345415,0.5728226252);(139.0389659,8.11064977);(140.0342145,0.8092826564);(140.0423715,0.6531691562);(140.0467905,1.026716185);(141.0546151,0.9717865745);(164.0342145,0.6979129479);(165.0420391,0.7014821838);(166.0498637,2.813995019);(167.021304,0.6061325122);(167.0576883,0.8677169506);(193.0369532,2.395867408);(194.0447778,2.277007083);(209.0318673,0.7267690146);(211.0475165,2.043026728)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(43.98927962,1.102946562);(44.99710422,5.032282273);(58.00492882,1.112974577);(59.01275342,1.937223357);(74.02365122,1.299898832);(110.0362272,1.301025123);(136.0154921,3.177757688);(137.0233167,41.05545293);(138.0267115,3.29397094);(138.0311413,4.252469949);(139.0389659,1.350187063);(166.0498637,10.55199213);(193.0369532,1.952745014);(194.0447778,1.318878898);(211.0475165,1.864318943)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(43.98927962,1.102946562);(44.99710422,5.032282273);(58.00492882,1.112974577);(59.01275342,1.937223357);(74.02365122,1.299898832);(110.0362272,1.301025123);(136.0154921,3.177757688);(137.0233167,41.05545293);(138.0267115,3.29397094);(138.0311413,4.252469949);(139.0389659,1.350187063);(166.0498637,10.55199213);(193.0369532,1.952745014);(194.0447778,1.318878898);(211.0475165,1.864318943)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(59.01275576,4.75156188);(76.03930485,2.380332808);(137.0233204,25.78624752);(166.0498695,10.5340875);(194.0447842,11.97291374);(212.0553488,37.59540467)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(59.01275576,8.363294463);(76.03930485,3.675486288);(137.0233204,37.69002411);(166.0498695,17.04005465);(194.0447842,7.629579251);(212.0553488,7.677018479)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(28.01817548,2.229412068);(41.00219107,4.279392423);(53.00219107,2.149730886);(58.02874017,1.924685666);(59.01275576,3.982494633);(69.0334912,2.392396937);(81.0334912,2.345459833);(83.01275576,3.720661011);(95.01275576,9.109653857);(111.0440559,3.661803327);(137.0233204,45.34996311)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(74.02475195,1.875460983);(109.029503,2.209019451);(164.0353166,1.571058802);(166.0509667,12.95544104);(192.0302313,11.03394572);(210.0407959,65.54584138)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(74.02475195,5.089215666);(100.0040165,5.068745669);(109.029503,12.40493485);(166.0509667,15.3834054);(192.0302313,7.223998147);(210.0407959,36.81554983)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(28.01927264,1.930067078);(29.00328823,1.332182656);(44.99820285,3.615009473);(56.01418726,15.09923478);(67.0189383,3.905354907);(69.99345182,1.082355408);(72.00910188,2.289342249);(74.02475195,13.50866508);(81.03458836,4.718355212);(83.01385292,1.24122532);(100.0040165,6.912255623);(109.029503,17.17493399);(124.0040165,1.173291224);(126.0196666,1.411328921);(164.0353166,2.263139871);(166.0145812,1.206575724);(182.0458813,1.367971794)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(109.0295,65.46);(109.0295,65.46);(109.0295,65.46);(166.05097,34.71);(166.05097,34.71);(166.05097,34.71);(166.05097,34.71);(210.0408,100.0);(210.0408,100.0);(210.0408,100.0);(210.0408,100.0)
Predicted LC-MS/MSNot AvailableNegativemediumView Spectrum(56.01419,7.39);(56.01419,7.39);(81.03459,7.46);(93.03459,6.94);(109.0295,100.0);(109.0295,100.0);(109.0295,100.0);(111.04515,5.28);(111.04515,5.28);(111.04515,5.28);(137.02442,9.9);(137.02442,9.9);(137.02442,9.9);(137.02442,9.9);(164.03532,9.21);(164.03532,9.21);(164.03532,9.21);(166.05097,43.52);(166.05097,43.52);(166.05097,43.52);(166.05097,43.52);(210.0408,19.43);(210.0408,19.43);(210.0408,19.43);(210.0408,19.43)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(41.00329,95.69);(43.01894,19.24);(56.01419,18.52);(56.01419,18.52);(65.00329,37.74);(67.01894,20.46);(67.01894,20.46);(74.02475,25.53);(81.03459,85.51);(82.02984,22.47);(109.0295,100.0);(109.0295,100.0);(109.0295,100.0)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(137.02332,100.0);(137.02332,100.0);(137.02332,100.0);(166.04987,13.6);(166.04987,13.6);(166.04987,13.6);(166.04987,13.6);(212.05535,53.22);(212.05535,53.22);(212.05535,53.22);(212.05535,53.22)
Predicted LC-MS/MSNot AvailablePositivemediumView Spectrum(58.02874,7.2);(58.02874,7.2);(69.03349,19.53);(69.03349,19.53);(69.03349,19.53);(95.01276,7.82);(95.01276,7.82);(111.04406,22.81);(111.04406,22.81);(111.04406,22.81);(111.04406,22.81);(137.02332,100.0);(137.02332,100.0);(137.02332,100.0);(139.03897,8.9);(139.03897,8.9);(139.03897,8.9);(139.03897,8.9);(166.04987,73.05);(166.04987,73.05);(166.04987,73.05);(166.04987,73.05);(194.04478,8.95);(194.04478,8.95);(194.04478,8.95);(194.04478,8.95);(194.04478,8.95);(212.05535,11.28);(212.05535,11.28);(212.05535,11.28);(212.05535,11.28)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(39.02293,12.11);(41.03858,21.4);(45.03349,11.31);(53.00219,12.25);(56.01309,47.97);(58.02874,23.08);(58.02874,23.08);(67.01784,22.85);(67.01784,22.85);(69.03349,43.59);(69.03349,43.59);(69.03349,43.59);(81.03349,53.96);(82.02874,12.94);(83.04914,11.33);(95.01276,20.38);(95.01276,20.38);(95.04914,45.39);(109.02841,27.35);(109.02841,27.35);(111.04406,100.0);(111.04406,100.0);(111.04406,100.0);(111.04406,100.0);(113.05971,11.8);(113.05971,11.8);(113.05971,11.8);(113.05971,11.8);(137.02332,61.43);(137.02332,61.43);(137.02332,61.43)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
Alkenylresorcinol C19:0BarleyCereals and cereal products PublicationsShow
Alkenylresorcinol C19:0Common wheatCereals and cereal products PublicationsShow
Alkenylresorcinol C19:0RyeCereals and cereal products PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Alkenylresorcinol C19:0 2-(3,5-Dihydroxybenzamido)acetic acidhumanurinehost metabolismNot AvailableNot AvailableNot AvailableC9H9NO5211.048072394 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
Back