Catechol-2-sulfate
Showing entry for Catechol-2-sulfate
Identification
- PhytoHub ID
- PHUB001352
- Name
- Catechol-2-sulfate
- Systematic Name
- 2-hydroxybenzene-1-sulfate
- Synonyms
- (2-hydroxyphenyl) hydrogen sulfate
- pyrocatechol sulfate
- CAS Number
- 4918-96-1
- Average Mass
- 190.17
- Monoisotopic Mass
- 189.993594467
- Chemical Formula
- C6H6O5S
- IUPAC Name
- (2-hydroxyphenyl)oxidanesulfonic acid
- InChI Key
- MZPWKJZDOCIALD-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C6H6O5S/c7-5-3-1-2-4-6(5)11-12(8,9)10/h1-4,7H,(H,8,9,10)
- SMILES
OC1=C(OS(O)(=O)=O)C=CC=C1
- Structure
Structure for Catechol-2-sulfate
Calculated Properties
- Solubility (ALOGPS)
- 6.23e+00 g/l
- LogS (ALOGPS)
- -1.48
- LogP (ALOGPS)
- -0.81
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 2
- Polar Surface Area
- 83.83000000000001
- Refractivity
- 40.0116
- Polarizability
- 15.844018479130835
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -4.411754007231043
- pKa (strongest acidic)
- -2.4303544254527973
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 68505
- PubChem
- 3083879
- MetaboLights
- MTBLC68505
- FooDB (Compounds)
- FDB031315
- PeakForestCompound
- 000818
Taxonomy as Metabolite
- Family
- (Poly)phenol metabolites
- Class
- Phenolic acid metabolites
- Sub-class
- Miscellaneous phenolic acid metabolites
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Organic sulfuric acids and derivatives
- Super-class
- Organic acids and derivatives
- Sub-class
- Arylsulfates
- Direct Parent Name
- Phenylsulfates
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Hydrocarbon derivatives", "Organic oxides", "Organooxygen compounds", "Phenoxy compounds", "Sulfuric acid monoesters"]
- External Descriptor Annotations
- ["aryl sulfate", "phenols"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Benzenoid", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Phenoxy compound", "Phenylsulfate", "Sulfate-ester", "Sulfuric acid ester", "Sulfuric acid monoester"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (39.02292522,2.633318081);(41.03857442,1.013728221);(49.00727602,1.267454492);(51.02292522,1.039473709);(53.03857442,1.72763803);(66.01001472,0.9473216978);(77.00219012,1.15093087);(78.01001472,1.388337308);(79.01783932,2.725721349);(80.02566392,2.835035779);(80.96408832,4.808602921);(81.03348852,4.424633768);(82.04131312,1.290227198);(82.97973752,0.9256879853);(94.04131312,2.00180458);(108.020578,4.730223884);(109.0284026,20.40980459);(110.0317994,1.401406974);(110.0362272,15.65703211);(111.0396302,1.077414271);(145.966827,1.061085815);(158.9746516,0.8193577814);(159.9824762,1.483632883);(160.9903008,1.914047186);(161.9981254,2.066232182);(171.9824762,1.93703629);(172.9903008,2.421696306);(174.9695657,0.9031843651);(188.9852149,1.893494116);(189.9930395,11.17469502);(190.9960469,0.8697402328) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (39.02292522,1.433503008);(49.00727602,1.070283201);(51.02292522,1.146163304);(53.03857442,2.145523435);(71.03115062,0.9619811502);(73.04679982,10.9989558);(74.04796012,0.9411392521);(75.06244902,0.8284789621);(80.96408832,1.220008472);(89.04171392,0.7920931812);(109.0284026,1.385131587);(137.0417139,1.48686173);(151.0573631,1.559936078);(152.0651877,0.7298452689);(153.0730123,2.799692136);(158.9746516,1.290698133);(159.9824762,0.881893535);(160.9903008,3.107836002);(165.036628,0.7649319448);(166.0808369,0.7799321365);(167.0522772,3.06412392);(172.9903008,0.7491591879);(181.0679264,1.924200332);(182.075751,2.332634404);(187.9773903,0.7545832374);(188.9852149,3.20109189);(189.9930395,2.539122205);(191.0008641,1.688507044);(247.0090895,3.721687797);(261.0247387,0.9113383865);(262.0325633,1.864603582) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (39.02292522,2.599535897);(41.03857442,0.8275589713);(49.00727602,1.504278504);(51.02292522,1.323166704);(53.03857442,2.312952132);(65.00219012,1.264884855);(66.01001472,0.7958531994);(67.01783932,0.7133938281);(75.99436552,0.7821719767);(77.00219012,1.352060159);(78.01001472,0.9993485696);(79.01783932,2.822588773);(80.02566392,2.189031462);(80.96408832,2.28933444);(81.03348852,4.959492429);(82.04131312,0.9677429953);(94.04131312,1.781735916);(108.020578,3.322191993);(109.0284026,5.910101382);(110.0362272,10.29067917);(143.9511778,0.7260893703);(158.9746516,0.7453828539);(159.9824762,1.337082963);(160.9903008,1.756197733);(161.9981254,1.862134413);(171.9824762,1.724087937);(172.9903008,2.363960294);(174.9695657,0.8038926665);(188.9852149,0.901710034);(189.9930395,10.73865748);(190.9960469,0.8358028958) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (27.0234751,0.0002389206);(31.01838972,0.0000131285);(43.01838972,0.0613359772);(51.0234751,0.1970380001);(53.03912516,0.1111379828);(55.01838972,0.1339456075);(55.05477522,0.0000973932);(57.03403978,0.0006070966);(67.01838972,0.1428345965);(69.03403978,0.1220822324);(79.01838972,0.6942135004);(80.96463989,1.352419384);(81.03403978,0.0100298299);(82.98028996,0.155650622);(83.01330434,0.0005212099);(93.03403978,0.0099178983);(109.0289544,0.1315140639);(111.0446045,1.422556907);(112.9908546,0.2610268044);(122.9752046,0.0682652515);(130.98029,0.0032970906);(136.9908546,0.2654370727);(146.9752046,0.1739493956);(148.9908546,0.0846690836);(160.9908546,1.767166044);(162.9701192,0.053250951);(164.9857693,0.0708822994);(191.0014193,92.70590166) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (27.0234751,0.0004576144);(31.01838972,0.2210366998);(43.01838972,0.1738505875);(51.0234751,0.7229922665);(53.03912516,0.6122353842);(55.01838972,0.1183215529);(55.05477522,0.2422664877);(57.03403978,0.0546561338);(67.01838972,0.2473177345);(69.03403978,0.1236787734);(79.01838972,1.656515069);(80.96463989,7.115043122);(81.03403978,4.717398231);(82.98028996,0.4430384725);(83.01330434,0.0280107953);(93.03403978,1.342165902);(109.0289544,4.293650518);(111.0446045,41.62443538);(112.9908546,0.2631939935);(122.9752046,0.240660984);(130.98029,0.0523825692);(136.9908546,0.2551931458);(146.9752046,0.9303128102);(148.9908546,0.233519312);(160.9908546,3.226477118);(162.9701192,0.1278566828);(164.9857693,0.5399945815);(191.0014193,30.39333808) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.0234751,0.447577295);(31.01838972,0.0006876795);(43.01838972,0.2449394762);(51.0234751,29.28290419);(53.03912516,20.79615349);(55.01838972,1.032898887);(55.05477522,0.4297139398);(57.03403978,0.0961805911);(67.01838972,2.704819483);(69.03403978,0.7821112089);(79.01838972,16.80737996);(80.96463989,5.247366425);(81.03403978,2.873995054);(82.98028996,0.9761474095);(83.01330434,0.0395404382);(93.03403978,0.8884129699);(109.0289544,1.148655513);(111.0446045,2.283756002);(112.9908546,1.193744508);(122.9752046,0.2693134207);(130.98029,0.0978632761);(136.9908546,0.82646837);(146.9752046,2.211823672);(148.9908546,0.341834023);(160.9908546,6.525228654);(162.9701192,0.2311436952);(164.9857693,0.1416880856);(191.0014193,2.077652285) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (17.00273965,0.0028801141);(41.00273965,0.0863772526);(43.01838972,0.0007283962);(49.00782503,0.0488802603);(51.0234751,0.1163350504);(53.00273965,0.0006717134);(53.03912516,0.0011970106);(55.01838972,0.000134403);(65.00273965,0.0216662531);(67.01838972,0.0965014303);(77.00273965,0.032592076);(79.01838972,0.0022232628);(80.96463989,1.178158855);(80.99765427,0.0044921755);(83.01330434,0.0024158614);(91.01838972,0.0718750509);(107.0133043,0.3987130414);(109.0289544,6.474832158);(134.9752046,0.0059983194);(144.9595545,0.0046020008);(146.9752046,0.0305117807);(158.9752046,0.0406248454);(160.9544691,0.0255510671);(162.9701192,0.1865178069);(188.9857693,91.16551981) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (17.00273965,0.0136605612);(41.00273965,0.3171598417);(43.01838972,0.0049052421);(49.00782503,1.698221819);(51.0234751,2.77070163);(53.00273965,0.0342274393);(53.03912516,0.1543870732);(55.01838972,0.0057289205);(65.00273965,0.8199247907);(67.01838972,1.953353666);(77.00273965,1.652281813);(79.01838972,0.3283853227);(80.96463989,1.824518075);(80.99765427,0.1453708177);(83.01330434,0.2594661942);(91.01838972,1.282123788);(107.0133043,6.053790217);(109.0289544,56.03182697);(134.9752046,0.0659345743);(144.9595545,0.1194546871);(146.9752046,0.1966569415);(158.9752046,0.0790086943);(160.9544691,0.1573463415);(162.9701192,0.2678551932);(188.9857693,23.76370939) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (17.00273965,0.2165049174);(41.00273965,1.481790693);(43.01838972,0.1682084275);(49.00782503,1.979909748);(51.0234751,6.242698702);(53.00273965,0.4585262538);(53.03912516,1.134880139);(55.01838972,0.3386489585);(65.00273965,2.480850152);(67.01838972,2.153512966);(77.00273965,2.12612385);(79.01838972,4.44387274);(80.96463989,14.27202284);(80.99765427,0.2310743523);(83.01330434,0.4349030489);(91.01838972,14.06964024);(107.0133043,4.088820364);(109.0289544,41.77001568);(134.9752046,0.1363274772);(144.9595545,0.4191422964);(146.9752046,0.1300249833);(158.9752046,0.4387026334);(160.9544691,0.0488683414);(162.9701192,0.3401722144);(188.9857693,0.3947579883) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (188.98632,100.0);(188.98632,100.0);(188.98632,100.0);(188.98632,100.0);(188.98632,100.0);(188.98632,100.0);(188.98632,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (80.96519,14.48);(160.9914,6.64);(188.98632,100.0);(188.98632,100.0);(188.98632,100.0);(188.98632,100.0);(188.98632,100.0);(188.98632,100.0);(188.98632,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00329,25.07);(49.00837,13.08);(80.96519,41.53);(96.9601,100.0);(136.95502,15.17);(144.9601,29.85);(146.97575,16.72) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (111.04406,51.24);(111.04406,51.24);(111.04406,51.24);(111.04406,51.24);(111.04406,51.24);(172.99031,40.47);(172.99031,40.47);(172.99031,40.47);(191.00087,100.0);(191.00087,100.0);(191.00087,100.0);(191.00087,100.0);(191.00087,100.0);(191.00087,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (53.03858,13.55);(67.01784,10.66);(79.01784,17.48);(81.03349,38.18);(83.04914,82.86);(109.02841,51.32);(109.02841,51.32);(109.02841,51.32);(111.04406,100.0);(111.04406,100.0);(111.04406,100.0);(111.04406,100.0);(111.04406,100.0);(191.00087,10.74);(191.00087,10.74);(191.00087,10.74);(191.00087,10.74);(191.00087,10.74);(191.00087,10.74) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (39.02293,23.24);(51.02293,88.35);(53.03858,56.59);(63.02293,100.0);(65.03858,13.68);(81.03349,63.49);(109.02841,34.25);(109.02841,34.25);(109.02841,34.25) |
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