metabolite

Showing entry for α-resorcylic acid

Identification

PhytoHub ID
PHUB000293
Name
α-resorcylic acid
Systematic Name
3,5-Dihydroxybenzoic acid
Synonyms
  • 3,5-Dihydroxybenzoic acid
  • 5-Carboxyresorcinol
CAS Number
99-10-5
Average Mass
154.121
Monoisotopic Mass
154.026608673
Chemical Formula
C7H6O4
IUPAC Name
3,5-dihydroxybenzoic acid
InChI Key
UYEMGAFJOZZIFP-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11)
SMILES
OC(=O)C1=CC(O)=CC(O)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.20e+01 g/l
LogS (ALOGPS)
-1.11
LogP (ALOGPS)
1.29
Hydrogen Acceptors
4
Hydrogen Donors
3
Rotatable Bond Count
1
Polar Surface Area
77.76
Refractivity
37.275999999999996
Polarizability
13.875104616629239
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-5.714022330881937
pKa (strongest acidic)
3.6141076332493496
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
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
5-NonadecylresorcinolPolyphenolsAlkylresorcinolsNot 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
Hydroxybenzoic acid derivatives
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Benzoic acids", "Benzoyl derivatives", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Organooxygen compounds", "Resorcinols"]
External Descriptor Annotations
["dihydroxybenzoic acid", "resorcinols"]
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Benzoic acid", "Benzoyl", "Carboxylic acid", "Carboxylic acid derivative", "Hydrocarbon derivative", "Hydroxybenzoic acid", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Resorcinol"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(39.99436552,0.9440735328);(41.00219012,0.8590308892);(43.01783932,0.7872536272);(43.98927962,0.7882062234);(44.99710422,1.471701065);(53.00219012,0.9799008898);(67.98927962,1.465226277);(68.99710422,1.492919959);(70.00492882,0.874565604);(82.00492882,1.467273077);(83.01275342,1.515273019);(84.02057802,1.696461957);(85.02840262,1.716822248);(95.01275342,1.161164825);(95.98419372,0.8899847132);(96.99201832,0.9421153307);(109.9998429,1.330140294);(110.0362272,12.74090136);(111.0076675,0.7526520817);(111.0396302,0.876745277);(112.0154921,0.9001016426);(113.0233167,0.6355376921);(126.0311413,0.8387581998);(136.0154921,13.95321901);(137.0188815,1.117404715);(137.0233167,15.66073091);(137.994757,0.8027276595);(138.0267115,1.256495516);(139.0025816,1.065886597);(154.0260554,26.84851577);(155.0294594,2.168210036)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(57.01550142,1.033170446);(71.03115062,1.449145544);(73.04679982,15.07277311);(74.04796012,1.289720467);(89.04171392,2.356753003);(113.0417139,0.8303226149);(115.0573631,1.405681834);(141.036628,0.9695413164);(143.0522772,0.9167279772);(211.0605026,1.260727009);(239.091801,1.287020453);(252.0996256,0.9626760295);(253.1074502,2.483820445);(254.1152748,1.370713508);(255.1230994,0.857940504);(280.0945397,1.274639851);(281.1023643,11.70486487);(282.1042326,2.938678005);(283.0816292,2.069374616);(283.1016577,1.187856311);(296.0894538,0.9339176641);(297.0972784,3.305863025);(298.0991502,0.8312247804);(298.105103,3.420081137);(299.1069774,0.8604568227);(299.1129276,1.913727958);(354.1133284,0.9294806797);(355.121153,6.793267005);(356.1227805,2.210269737);(357.1204253,1.067511589);(370.1446268,1.15543961)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(44.99710422,1.503184446);(53.00219012,1.037412064);(67.98927962,2.023051196);(68.99710422,1.494549495);(70.00492882,1.134467855);(84.02057802,1.500263555);(96.99201832,1.053147689);(109.9998429,1.669855655);(110.0362272,13.0223002);(112.0154921,1.049981243);(136.0154921,13.75286008);(137.0188815,1.101359527);(137.0233167,9.709694371);(154.0260554,28.47848176);(155.0294594,2.29984147)
LC-MS/MSCE-QTOF-MS system (Agilent 7100 CE + 6550 QTOF)NegativeLowView Spectrum(65.0391,36.26);(67.0189,12.58);(91.0194,9.33);(100.971,4.31);(109.0295,100.0);(110.0326,11.74);(116.9505,6.97);(135.0085,33.22);(153.0196,29.01)
LC-MS/MSNot AvailableNegativeNot AvailableView Spectrum(30.20944,50.7);(52.52917,15.8);(87.51166,100.0);(96.94429,36.8)
LC-MS/MSNot AvailableNegativeNot AvailableView Spectrum(65.0397,100.0);(67.01978,83.7);(81.85226,34.8);(109.02941,74.3);(109.88423,2.4)
LC-MS/MSNot AvailableNegativeNot AvailableView Spectrum(42.68141,1.8);(61.22563,3.1);(65.03973,10.4);(67.02038,9.8);(109.03007,100.0);(153.01967,32.0)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(27.0234751,0.0003736194);(41.03912516,0.00198591);(43.01838972,0.1283248574);(43.05477522,0.0005346275);(44.99765427,0.0158453254);(67.01838972,0.0104537956);(68.99765427,0.0367890428);(69.03403978,0.0026063226);(71.01330434,0.0620907674);(85.0289544,0.0379263227);(87.04460446,0.0593991596);(92.99765427,0.0043689725);(93.03403978,0.0938416052);(95.01330434,0.0969617463);(111.0446045,4.057304079);(113.023869,0.1832265071);(137.023869,2.060312307);(139.0031336,0.6209785083);(155.0344337,92.52667652)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(27.0234751,0.0036675242);(41.03912516,0.0669746811);(43.01838972,0.2394277535);(43.05477522,0.0444373039);(44.99765427,0.0658085153);(67.01838972,0.1259090954);(68.99765427,0.4394604101);(69.03403978,0.1072642265);(71.01330434,0.2541543646);(85.0289544,0.0466550837);(87.04460446,0.3306838817);(92.99765427,0.0307759663);(93.03403978,1.300863018);(95.01330434,0.3960378991);(111.0446045,15.82915949);(113.023869,0.6607550179);(137.023869,3.587598556);(139.0031336,1.058546447);(155.0344337,75.41182077)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(27.0234751,0.1800196948);(41.03912516,1.362112464);(43.01838972,1.681386093);(43.05477522,1.368285575);(44.99765427,0.4719555302);(67.01838972,6.781688223);(68.99765427,1.06823884);(69.03403978,3.136862992);(71.01330434,3.037300657);(85.0289544,1.456757555);(87.04460446,1.074505044);(92.99765427,0.093165274);(93.03403978,23.70378631);(95.01330434,8.808166133);(111.0446045,21.51322782);(113.023869,2.771306406);(137.023869,11.84751389);(139.0031336,1.379983264);(155.0344337,8.263738234)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(17.00273965,0.1303058919);(39.0234751,0.00545687);(41.00273965,0.2948276697);(41.03912516,0.0045263279);(43.01838972,0.0097334094);(44.99765427,0.0000401252);(65.00273965,0.0142343967);(67.01838972,0.0629393226);(68.99765427,0.0182588708);(83.01330434,0.0336028332);(85.0289544,0.0320734259);(91.01838972,0.6562971699);(92.99765427,0.0196547504);(109.0289544,27.8348547);(111.008219,0.1031887026);(135.008219,0.5724679462);(136.9874835,0.1559069481);(153.0187836,70.05163064)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(17.00273965,0.0956878316);(39.0234751,0.1307534053);(41.00273965,0.2733578317);(41.03912516,0.0176404091);(43.01838972,0.0123701089);(44.99765427,0.0010900178);(65.00273965,0.274127028);(67.01838972,1.313792902);(68.99765427,0.2906031891);(83.01330434,0.2861751315);(85.0289544,0.1665391985);(91.01838972,3.154162161);(92.99765427,0.1971522578);(109.0289544,54.16215735);(111.008219,0.9518874051);(135.008219,0.7409040371);(136.9874835,0.9171309499);(153.0187836,37.01446878)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(17.00273965,0.3833598488);(39.0234751,1.992094866);(41.00273965,3.81020532);(41.03912516,0.5272651074);(43.01838972,0.218800799);(44.99765427,0.8363345629);(65.00273965,3.496078261);(67.01838972,9.065328352);(68.99765427,4.463631043);(83.01330434,5.679907255);(85.0289544,1.462127869);(91.01838972,11.51848138);(92.99765427,2.186263749);(109.0289544,39.73828746);(111.008219,4.360431307);(135.008219,1.582214725);(136.9874835,1.381607753);(153.0187836,7.297580338)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(111.04406,59.49);(111.04406,59.49);(111.04406,59.49);(137.02332,85.57);(137.02332,85.57);(137.02332,85.57);(155.03389,100.0);(155.03389,100.0);(155.03389,100.0)
Predicted LC-MS/MSNot AvailablePositivemediumView Spectrum(69.03349,16.45);(69.03349,16.45);(69.03349,16.45);(85.02841,9.61);(85.02841,9.61);(95.01276,9.76);(95.01276,9.76);(95.01276,9.76);(95.01276,9.76);(111.04406,18.59);(111.04406,18.59);(111.04406,18.59);(137.02332,100.0);(137.02332,100.0);(137.02332,100.0);(155.03389,74.48);(155.03389,74.48);(155.03389,74.48)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(39.02293,68.52);(41.00219,31.74);(44.99711,56.44);(53.00219,84.98);(67.01784,62.09);(67.01784,62.09);(68.99711,100.0);(68.99711,100.0);(69.03349,75.95);(69.03349,75.95);(69.03349,75.95);(81.03349,41.15);(95.01276,86.54);(95.01276,86.54);(95.01276,86.54);(95.01276,86.54);(109.02841,30.02);(109.02841,30.02);(109.02841,30.02);(111.04406,35.93);(111.04406,35.93);(111.04406,35.93);(137.02332,52.91);(137.02332,52.91);(137.02332,52.91)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(109.0295,100.0);(109.0295,100.0);(109.0295,100.0);(153.01933,75.77);(153.01933,75.77);(153.01933,75.77)
Predicted LC-MS/MSNot AvailableNegativemediumView Spectrum(41.00329,15.6);(109.0295,100.0);(109.0295,100.0);(109.0295,100.0);(111.00877,13.52);(111.00877,13.52);(153.01933,29.36);(153.01933,29.36);(153.01933,29.36)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(41.00329,100.0);(65.00329,23.85);(67.01894,40.78);(67.01894,40.78);(81.03459,29.66)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
5-NonadecylresorcinolCommon wheatCereals and cereal products PublicationsShow
5-NonadecylresorcinolQuinoaPulses and beans PublicationsShow
5-NonadecylresorcinolRyeCereals and cereal products PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
5-Nonadecylresorcinol α-resorcylic acidhumanurinehost metabolismNot AvailableNot AvailableNot AvailableC7H6O4154.026608673

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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