2,6-Dihydroxybenzoic acid
precursor
Showing entry for 2,6-Dihydroxybenzoic acid
Identification
- PhytoHub ID
- PHUB000292
- Name
- 2,6-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
- 2,6-dihydroxybenzoic acid
- InChI Key
- AKEUNCKRJATALU-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11)
- SMILES
OC(=O)C1=C(O)C=CC=C1O
- Structure
Structure for 2,6-Dihydroxybenzoic acid
Calculated Properties
- Solubility (ALOGPS)
- 7.49e+00 g/l
- LogS (ALOGPS)
- -1.31
- LogP (ALOGPS)
- 1.28
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 1
- Polar Surface Area
- 77.76
- Refractivity
- 37.275999999999996
- Polarizability
- 13.57681343841889
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -5.989155147862663
- pKa (strongest acidic)
- 1.6401995829108422
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 68465
- ChEBI
- 131450
- PubChem
- 9338
- Chemistry Dashboard
- DTXSID1059785
- KNApSAcK
- C00032618
- MetaboLights
- MTBLC68465
- Phenol-Explorer
- 437
- PeakForestCompound
- 000254
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Phenolic acids
- Sub-class
- Hydroxybenzoic acids
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Benzene and substituted derivatives
- Super-class
- Benzenoids
- Sub-class
- Benzoic acids and derivatives
- Direct Parent Name
- Salicylic acids
- 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", "Vinylogous acids"]
- External Descriptor Annotations
- ["dihydroxybenzoic acid"]
- 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", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Resorcinol", "Salicylic acid", "Vinylogous acid"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (23.99945142,1.165957767);(25.00727602,0.8566506015);(38.01510062,1.442156423);(39.02292522,6.277344105);(40.03074982,1.685007628);(41.00219012,1.566731723);(41.03857442,2.133151821);(43.98927962,1.233835081);(44.99710422,2.28148805);(53.00219012,1.534559508);(58.00492882,1.284987306);(63.99436552,1.274599741);(65.00219012,1.784305352);(66.01001472,1.753939566);(67.01783932,1.596197092);(68.02566392,0.8722687369);(69.03348852,1.099930606);(81.03348852,1.181196027);(83.98419372,1.119740521);(107.0127534,0.9352737582);(109.0284026,1.340213429);(109.9998429,1.127320965);(110.0362272,17.24953978);(111.0396302,1.187000205);(124.0154921,1.730188591);(125.0233167,1.698249339);(126.0311413,2.478266065);(136.0154921,8.669490859);(137.0233167,7.092888797);(154.0260554,22.52820645);(155.0294594,1.819314101) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (39.02292522,1.476268077);(71.03115062,1.393260284);(72.03897522,0.7899487878);(73.04679982,14.18666896);(74.04796012,1.21389987);(75.02606472,1.232936496);(89.04171392,2.265866511);(115.0209788,0.9585606956);(131.0522772,0.809171324);(141.0730123,1.943242883);(239.091801,0.9061781099);(253.1074502,1.855922025);(254.1152748,1.353032164);(268.0945397,0.9357333787);(269.1023643,1.285618484);(280.0945397,1.204951139);(281.1023643,11.3175246);(282.1042326,2.841430549);(283.0816292,1.710642353);(283.1016577,1.148547478);(296.0894538,0.8979017983);(297.0972784,3.178374785);(298.0991502,0.7991691921);(298.105103,3.288188158);(299.1069774,0.8272739216);(299.1129276,1.83992641);(354.1133284,0.893635923);(355.121153,5.924744595);(356.1227805,1.927685703);(357.1204253,0.9310297256);(370.1446268,1.076787531) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (23.99945142,0.7733625404);(25.00727602,0.725806803);(27.02292522,0.7734846696);(38.01510062,1.227326531);(39.02292522,4.852762993);(39.99436552,1.034525516);(40.03074982,1.194364912);(41.00219012,1.116766347);(41.03857442,1.653139718);(43.01783932,0.7135585098);(44.99710422,1.134387453);(53.00219012,1.332262027);(58.00492882,0.94057942);(59.01275342,0.7190086882);(63.99436552,1.084729821);(65.00219012,1.178298761);(66.01001472,1.563025851);(67.01783932,1.289526289);(69.03348852,0.8807796167);(107.0127534,0.9486140771);(109.0284026,0.9591673556);(109.9998429,0.8187979898);(110.0362272,8.994448253);(124.0154921,1.476732162);(125.0233167,1.461771222);(126.0311413,2.11522329);(136.0154921,10.02932335);(137.0188815,0.8031704507);(137.0233167,5.0324619);(154.0260554,19.9336935);(155.0294594,1.609788589) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (23.99945142,0.7733625404);(25.00727602,0.725806803);(27.02292522,0.7734846696);(38.01510062,1.227326531);(39.02292522,4.852762993);(39.99436552,1.034525516);(40.03074982,1.194364912);(41.00219012,1.116766347);(41.03857442,1.653139718);(43.01783932,0.7135585098);(44.99710422,1.134387453);(53.00219012,1.332262027);(58.00492882,0.94057942);(59.01275342,0.7190086882);(63.99436552,1.084729821);(65.00219012,1.178298761);(66.01001472,1.563025851);(67.01783932,1.289526289);(69.03348852,0.8807796167);(107.0127534,0.9486140771);(109.0284026,0.9591673556);(109.9998429,0.8187979898);(110.0362272,8.994448253);(124.0154921,1.476732162);(125.0233167,1.461771222);(126.0311413,2.11522329);(136.0154921,10.02932335);(137.0188815,0.8031704507);(137.0233167,5.0324619);(154.0260554,19.9336935);(155.0294594,1.609788589) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (41.00351,2.8);(65.03942,9.0);(67.01903,3.2);(91.01901,2.7);(109.02997,98.4);(135.00881,27.0);(153.0202,100.0) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (41.00338,32.6);(65.0397,69.7);(67.01895,27.5);(91.01961,16.8);(109.03016,100.0);(135.00916,20.5);(153.0199,10.5) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (39.02317,6.9);(41.00315,100.0);(63.02475,2.6);(65.03938,15.7);(67.01901,33.5);(91.01894,11.4) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (41.03912516,0.09539862);(43.01838972,0.0055383057);(43.05477522,0.000583306);(45.03403978,0.0004223234);(51.0234751,0.000568683);(63.04460446,0.0019679615);(67.01838972,0.0884683321);(68.99765427,0.0088594822);(69.03403978,0.0298719862);(71.01330434,0.0015593881);(87.00821896,0.0127656709);(89.02386902,0.0009830922);(92.99765427,0.0348968241);(95.01330434,0.1980337182);(111.0446045,3.075703465);(113.023869,0.0660805011);(115.0031336,0.038181344);(129.0187836,0.0289051747);(137.023869,45.12447135);(139.0031336,0.1563630399);(155.0344337,51.03037743) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (41.03912516,0.0981113135);(43.01838972,0.1218034636);(43.05477522,0.01079334);(45.03403978,0.0259791204);(51.0234751,0.0208742655);(63.04460446,0.0456836739);(67.01838972,1.165693);(68.99765427,0.2130267068);(69.03403978,0.6780379082);(71.01330434,0.0570965499);(87.00821896,0.2303498011);(89.02386902,0.238159362);(92.99765427,0.2200778653);(95.01330434,0.7455569288);(111.0446045,6.243551111);(113.023869,0.0835180408);(115.0031336,0.0823453197);(129.0187836,0.0917556771);(137.023869,64.55816396);(139.0031336,0.0960395355);(155.0344337,24.97338306) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03912516,4.458605708);(43.01838972,0.7256614429);(43.05477522,0.2790609566);(45.03403978,0.3274127006);(51.0234751,1.028955035);(63.04460446,0.1639322737);(67.01838972,19.46548201);(68.99765427,0.511192902);(69.03403978,5.324292896);(71.01330434,0.2328711943);(87.00821896,0.1506011238);(89.02386902,0.0218318826);(92.99765427,2.244812452);(95.01330434,18.56270739);(111.0446045,5.977675016);(113.023869,0.5359989049);(115.0031336,0.0454124757);(129.0187836,0.2411737378);(137.023869,37.69729852);(139.0031336,0.279064086);(155.0344337,1.725957295) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (25.00782503,0.0008877047);(39.0234751,0.3099463903);(41.00273965,0.0316676995);(41.03912516,0.0082482298);(43.01838972,0.0026312064);(49.00782503,0.0005381318);(59.01330434,0.0275840006);(61.0289544,0.0009739827);(65.00273965,0.0195754594);(67.01838972,0.1747059992);(68.99765427,0.0015446238);(83.01330434,0.0510403611);(84.99256889,0.0507482974);(92.99765427,0.0112423243);(109.0289544,62.06456895);(111.008219,0.0281551477);(127.0031336,0.0589673192);(135.008219,3.350989903);(136.9874835,0.0112350615);(153.0187836,33.79474921) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (25.00782503,0.0157700346);(39.0234751,0.5251899083);(41.00273965,0.1720524845);(41.03912516,0.1237358642);(43.01838972,0.0232020611);(49.00782503,0.0024981653);(59.01330434,0.0087033783);(61.0289544,0.0009057694);(65.00273965,0.4016095737);(67.01838972,5.127894328);(68.99765427,0.0264874043);(83.01330434,0.546897558);(84.99256889,0.0162666105);(92.99765427,0.2709844013);(109.0289544,85.34533766);(111.008219,0.0638376854);(127.0031336,0.0254581106);(135.008219,2.271531422);(136.9874835,0.0323896717);(153.0187836,4.999247909) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (25.00782503,0.111422456);(39.0234751,8.499311567);(41.00273965,4.887432303);(41.03912516,2.157087297);(43.01838972,0.135575593);(49.00782503,1.299608514);(59.01330434,0.5393235912);(61.0289544,0.1918027031);(65.00273965,5.528244851);(67.01838972,15.33488312);(68.99765427,0.459232247);(83.01330434,0.7827219631);(84.99256889,0.1639921163);(92.99765427,3.706106298);(109.0289544,48.53259035);(111.008219,0.4644109574);(127.0031336,0.1282622816);(135.008219,3.973536479);(136.9874835,0.1986915288);(153.0187836,2.905763783) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (109.02841,9.7);(109.02841,9.7);(109.02841,9.7);(137.02332,100.0);(137.02332,100.0);(137.02332,100.0);(155.03389,13.01);(155.03389,13.01);(155.03389,13.01) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (67.01784,9.42);(67.01784,9.42);(69.03349,11.62);(69.03349,11.62);(95.01276,14.73);(95.01276,14.73);(109.02841,23.53);(109.02841,23.53);(109.02841,23.53);(137.02332,100.0);(137.02332,100.0);(137.02332,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (39.02293,55.97);(41.03858,57.09);(51.02293,68.74);(67.01784,44.38);(67.01784,44.38);(69.03349,75.82);(69.03349,75.82);(71.01276,21.45);(71.01276,21.45);(107.01276,29.09);(109.02841,100.0);(109.02841,100.0);(109.02841,100.0);(137.02332,59.74);(137.02332,59.74);(137.02332,59.74) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (109.0295,100.0);(109.0295,100.0);(109.0295,100.0);(135.00877,67.32);(135.00877,67.32);(135.00877,67.32);(153.01933,45.12);(153.01933,45.12);(153.01933,45.12) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (41.00329,8.94);(67.01894,18.17);(67.01894,18.17);(81.03459,15.07);(109.0295,100.0);(109.0295,100.0);(109.0295,100.0);(135.00877,9.48);(135.00877,9.48);(135.00877,9.48) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00329,62.65);(65.00329,54.57);(67.01894,100.0);(67.01894,100.0);(81.03459,49.68);(109.0295,44.69);(109.0295,44.69);(109.0295,44.69) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Strawberry | Fruit, Berries | Publications | Show |
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