3,5-Dihydroxybenzoic acid
Showing entry for 3,5-Dihydroxybenzoic acid
Identification
- PhytoHub ID
- PHUB002977
- Name
- 3,5-Dihydroxybenzoic acid
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 154.121
- Monoisotopic Mass
- 154.026608673
- Chemical Formula
- C7H6O4
- IUPAC Name
- Not Available
- 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
Structure for 3,5-Dihydroxybenzoic acid
Calculated Properties
- Solubility (ALOGPS)
- Not Available
- LogS (ALOGPS)
- Not Available
- LogP (ALOGPS)
- Not Available
- Hydrogen Acceptors
- Not Available
- Hydrogen Donors
- Not Available
- Rotatable Bond Count
- Not Available
- Polar Surface Area
- Not Available
- Refractivity
- Not Available
- Polarizability
- Not Available
- Formal Charge
- Not Available
- Physiological Charge
- Not Available
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- Not Available
- Number of Rings
- Not Available
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Metabolite
- Family
- Miscellaneous phytochemical metabolites
- Class
- Alkylresorcinol metabolites
- Sub-class
- Not Available
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 Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View 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-MS | GC-MS | Positive | Not Available | View 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-MS | GC-MS | Ei | Not Available | View 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/MS | CE-QTOF-MS system (Agilent 7100 CE + 6550 QTOF) | Negative | Low | View 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/MS | Not Available | Negative | Not Available | View Spectrum | (30.20944,50.7);(52.52917,15.8);(87.51166,100.0);(96.94429,36.8) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (65.0397,100.0);(67.01978,83.7);(81.85226,34.8);(109.02941,74.3);(109.88423,2.4) | |
| LC-MS/MS | Not Available | Negative | Not Available | View 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/MS | Not Available | Positive | low | View 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/MS | Not Available | Positive | med | View 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/MS | Not Available | Positive | high | View 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/MS | Not Available | Negative | low | View 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/MS | Not Available | Negative | med | View 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/MS | Not Available | Negative | high | View 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/MS | Not Available | Positive | low | View 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/MS | Not Available | Positive | medium | View 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/MS | Not Available | Positive | high | View 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/MS | Not Available | Negative | low | View 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/MS | Not Available | Negative | medium | View 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/MS | Not Available | Negative | high | View 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)
No food source information available of its precursor(s)
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 3,5-Dihydroxybenzoic acid | 3-(3,5-Dihydroxyphenyl)propionic acid glucuronide | human | urine | host metabolism | Not Available | Not Available | Not Available | C15H18O10 | 358.08999678 | Publications | |||
| 3,5-Dihydroxybenzoic acid | 3,5-Dihydroxyphenylpropanoic acid sulfate | human | urine | host metabolism | Not Available | Not Available | Not Available | C9H10O7S | 262.014723836 | Publications | |||
| 3,5-Dihydroxybenzoic acid | Dihydroxybenzoic acid-glucuronide | human | urine | host metabolism | Not Available | Not Available | Not Available | Publications | |||||
| 3,5-Dihydroxybenzoic acid | 3,5-Dihydroxybenzoic acid sulfate | human | urine | host metabolism | Not Available | Not Available | Not Available | C7H6O7S | 233.983423707 | Publications | |||
| 3,5-Dihydroxybenzoic acid | 3,5-dihydroxybenzoic glycine sulfate | human | urine | host metabolism | Not Available | Not Available | Not Available | Publications | |||||
| 3,5-Dihydroxybenzoic acid | 3,5-Dihydroxyphenylpropanoic glutamine | human | urine | host metabolism | Not Available | Not Available | Not Available | Publications | |||||
| 3,5-Dihydroxybenzoic acid | 5-(3,5-dihydroxyphenyl)heptanoic sulfate | human | urine | host metabolism | Not Available | Not Available | Not Available | Publications | |||||
| 3,5-Dihydroxybenzoic acid | 5-(3,5-dihydroxyphenyl)heptanoic glucuronide | human | urine | host metabolism | Not Available | Not Available | Not Available | Publications |