PhytoHub: Showing entry for Dopamine 3-O-sulfate

Dopamine 3-O-sulfate

Identification

PhytoHub ID

PHUB001951

Name

Dopamine 3-O-sulfate

Systematic Name

Not Available

Synonyms

Dopamine 3-sulfate

CAS Number

51317-41-0

Average Mass

233.24

Monoisotopic Mass

233.035793632

Chemical Formula

C₈H₁₁NO₅S

IUPAC Name

[5-(2-aminoethyl)-2-hydroxyphenyl]oxidanesulfonic acid

InChI Key

NZKRYJGNYPYXJZ-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C8H11NO5S/c9-4-3-6-1-2-7(10)8(5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13)

SMILES

NCCC1=CC(OS(O)(=O)=O)=C(O)C=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 4.06e+00 g/l
LogS (ALOGPS): -1.76
LogP (ALOGPS): -1.22
Hydrogen Acceptors: 5
Hydrogen Donors: 3
Rotatable Bond Count: 4
Polar Surface Area: 109.85
Refractivity: 53.24
Polarizability: 21.31487570005007
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): 9.690975470011407
pKa (strongest acidic): -2.0656130835308564
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

External Links

No external links

Taxonomy as Metabolite

Family: N-containing compound metabolites
Class: Amine metabolites
Sub-class: Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Dopamine	N-containing compounds	Amines	Not Available	Show Food Phytochemical

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", "2-arylethylamines", "Aralkylamines", "Hydrocarbon derivatives", "Monoalkylamines", "Organic oxides", "Organooxygen compounds", "Organopnictogen compounds", "Phenethylamines", "Phenoxy compounds", "Sulfuric acid monoesters"]
External Descriptor Annotations: ["aryl sulfate"]
Substituent Names: ["1-hydroxy-2-unsubstituted benzenoid", "2-arylethylamine", "Amine", "Aralkylamine", "Aromatic homomonocyclic compound", "Benzenoid", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Phenethylamine", "Phenol", "Phenoxy compound", "Phenylsulfate", "Primary aliphatic amine", "Primary amine", "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	(28.01817382,1.895668119);(30.03382302,21.25439386);(31.04164762,0.7225948558);(32.04947222,0.7185183903);(80.04947222,0.8017258959);(80.96408832,1.036878334);(82.06512142,0.9241663502);(109.0284026,1.719725282);(123.0440518,2.278124433);(124.0756847,1.599998218);(137.0835093,0.6699021542);(147.0314758,0.7964675947);(148.0393004,1.126411959);(149.047125,1.06942908);(150.0549496,1.854593836);(151.0627742,0.9381534777);(152.0705988,2.838267727);(153.0784234,3.059526378);(188.9852149,1.326656569);(189.9930395,0.916704641);(201.9930395,1.180322871);(203.0008641,2.810748318);(204.0086887,1.471034077);(204.032497,0.7154664748);(205.0165133,1.066688892);(215.0246724,0.6478388979);(216.0086887,0.7303576111);(216.032497,1.215556591);(217.0165133,1.666379221);(232.0274111,1.849764356);(233.0352357,2.114990968)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(28.01817382,0.8512025476);(30.03382302,8.979290737);(59.03115062,1.446367096);(71.03115062,2.028809932);(73.01041552,1.529237416);(73.04679982,10.92394959);(74.04796012,0.9347212526);(74.05462442,1.12803414);(75.02606472,1.634699896);(75.06244902,1.477064828);(80.04947222,0.8318392505);(82.06512142,0.9057419455);(89.04171392,6.462331409);(91.05736312,1.2487481);(123.0440518,2.611263584);(124.0756847,0.7921632803);(148.0393004,1.020311739);(150.0549496,1.68995894);(151.0627742,0.967066215);(152.0705988,4.331429259);(153.0036121,0.8040203506);(153.0784234,2.336376585);(154.086248,2.229961721);(216.032497,0.981175123);(232.0274111,0.9931748699);(247.0090895,0.7399364972);(261.0247387,0.9796215192);(262.0563716,0.7156217166);(275.0403879,1.974428901);(289.0560371,0.7214581626);(290.0512857,3.498474107)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(28.01817382,1.895668119);(30.03382302,21.25439386);(31.04164762,0.7225948558);(32.04947222,0.7185183903);(80.04947222,0.8017258959);(80.96408832,1.036878334);(82.06512142,0.9241663502);(109.0284026,1.719725282);(123.0440518,2.278124433);(124.0756847,1.599998218);(137.0835093,0.6699021542);(147.0314758,0.7964675947);(148.0393004,1.126411959);(149.047125,1.06942908);(150.0549496,1.854593836);(151.0627742,0.9381534777);(152.0705988,2.838267727);(153.0784234,3.059526378);(188.9852149,1.326656569);(189.9930395,0.916704641);(201.9930395,1.180322871);(203.0008641,2.810748318);(204.0086887,1.471034077);(204.032497,0.7154664748);(205.0165133,1.066688892);(215.0246724,0.6478388979);(216.0086887,0.7303576111);(216.032497,1.215556591);(217.0165133,1.666379221);(232.0274111,1.849764356);(233.0352357,2.114990968)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(44.05002419,0.5372098211);(53.03912516,0.1352527608);(56.05002419,0.1608666835);(58.06567426,0.1615666431);(66.03437413,0.2238726032);(68.05002419,0.1872685642);(70.06567426,0.1935809571);(80.96463989,1.103985989);(98.97520458,0.7052181048);(105.0340398,0.1447044443);(112.9908546,0.1778200636);(119.0496898,0.7343469802);(120.0449388,0.1794943684);(122.0605889,0.3443923663);(134.0605889,1.195601629);(136.0762389,2.146470127);(137.0602545,0.2144132084);(154.0868036,0.708373333);(180.0330538,0.1519964052);(184.9908546,0.1962039923);(187.0065047,0.4839469824);(191.0014193,0.5009996245);(199.0065047,2.18806123);(202.0174037,0.3431847815);(203.0014193,0.8541119113);(204.0330538,0.7614215613);(205.0170694,0.2910370487);(216.0330538,7.477110678);(217.0170694,35.92680311);(218.0123184,0.1809518806);(234.0436185,41.38973214)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(30.03437413,0.9543539964);(44.05002419,1.078781253);(80.96463989,4.225809148);(82.98028996,0.708475907);(98.97520458,0.5606706273);(109.0289544,0.5988679947);(119.0496898,2.95694641);(122.0605889,0.4396394391);(123.0446045,1.068728784);(124.0762389,1.525404273);(133.0289544,0.5669154716);(134.0605889,0.669335368);(135.0446045,1.047852691);(136.0762389,4.92435839);(137.0602545,15.48166176);(148.0398534,1.036330302);(150.0555035,0.7889057134);(152.0711536,1.041782881);(154.0868036,11.8409878);(184.9908546,0.466537012);(186.0224891,0.6760503474);(187.0065047,2.089104128);(191.0014193,0.4042883493);(198.0224891,2.73709709);(199.0065047,8.249330047);(203.0014193,1.032110922);(204.0330538,0.7488963057);(216.0330538,8.616242016);(217.0170694,14.75027586);(218.0123184,0.5557478154);(234.0436185,8.158511906)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(42.03437413,1.578378169);(44.05002419,1.915396157);(51.0234751,11.45375565);(52.01872406,1.759383643);(53.03912516,4.890732872);(54.03437413,2.042736375);(56.05002419,1.224978349);(66.03437413,11.25672645);(68.05002419,4.381550837);(77.03912516,3.409728034);(79.01838972,1.923124372);(79.05477522,7.26087681);(80.05002419,1.868227469);(80.96463989,2.841978561);(92.05002419,4.536034154);(94.06567426,2.141705629);(95.04968984,1.295117549);(98.97520458,2.503735125);(104.0500242,2.777351786);(105.0340398,2.861227251);(119.0496898,5.48245508);(134.0605889,1.519048921);(136.0762389,2.189983833);(137.0602545,1.443409187);(160.9908546,1.283100122);(172.9908546,1.649045443);(184.9908546,1.265223423);(187.0065047,3.629572698);(199.0065047,3.270257899);(203.0014193,1.289009549);(217.0170694,3.056148602)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(16.01872406,1.354469516);(17.00273965,0.0695702279);(28.01872406,0.0869804963);(30.03437413,0.1271467697);(41.00273965,0.0775618905);(64.96972527,0.0583864585);(80.96463989,1.079454682);(82.98028996,0.9460900391);(84.99594002,0.2148045952);(94.06567426,0.10526725);(96.95955451,1.429611958);(110.0605889,0.0900348485);(123.0446045,0.1126067324);(130.0292887,0.1368873578);(132.0449388,0.1707458818);(134.0605889,0.6839695257);(135.0446045,0.1921027651);(146.0242034,0.7658364352);(148.0398534,0.5297443729);(150.0555035,0.3534284259);(152.0711536,5.54212414);(184.9908546,0.0698176083);(188.9857693,0.0762009358);(200.9857693,0.2185955561);(203.0014193,1.005848408);(205.0170694,0.0982713594);(206.0123184,0.1496832367);(214.0174037,3.115420673);(215.0014193,0.930394914);(215.9966683,0.0834814552);(232.0279684,80.12546149)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(16.01872406,0.918413013);(17.00273965,0.474739362);(28.01872406,0.6270968521);(30.03437413,0.462062057);(41.00273965,0.3296021126);(68.05002419,0.2928653796);(80.96463989,1.590757969);(82.98028996,0.9199946327);(90.03437413,0.3449904637);(92.05002419,1.370888399);(94.06567426,2.280627688);(96.95955451,2.774310035);(108.0449388,0.7181790818);(110.0605889,1.794120997);(118.0292887,0.4574155749);(120.0449388,1.486270213);(121.0289544,1.566374957);(122.0605889,0.3031091587);(123.0446045,1.938604567);(132.0449388,0.3241067175);(134.0605889,3.348555748);(135.0446045,1.797932257);(146.0242034,2.129444437);(148.0398534,3.297682106);(150.0555035,4.805002581);(152.0711536,41.36752808);(203.0014193,0.9497166523);(214.0174037,1.550605814);(215.0014193,1.000137592);(215.9966683,0.4227873832);(232.0279684,18.35607812)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(16.01872406,1.468127977);(28.01872406,2.726678343);(30.03437413,0.7870235592);(40.01872406,0.830378145);(42.03437413,0.9312237985);(44.05002419,1.142342505);(64.96972527,3.723493412);(80.05002419,1.133137931);(80.96463989,13.45343876);(82.98028996,2.489754119);(84.99594002,3.704079676);(94.06567426,1.955583179);(96.95955451,3.066056427);(106.0292887,0.7353586926);(107.0133043,4.088126287);(108.0449388,1.304511139);(109.0289544,4.176447867);(110.0605889,1.501116561);(120.0449388,1.17719024);(121.0289544,3.210477326);(122.0605889,2.631822448);(123.0446045,2.189197715);(132.0449388,0.895119425);(133.0289544,1.011650282);(134.0605889,5.982591343);(135.0446045,15.34165706);(146.0242034,0.6019615799);(150.0555035,1.646211667);(152.0711536,14.26042215);(196.9908546,0.6976276383);(214.0174037,1.137192754)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(232.02852,100.0);(232.02852,100.0);(232.02852,100.0);(232.02852,100.0);(232.02852,100.0);(232.02852,100.0);(232.02852,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(80.96519,8.0);(96.9601,71.11);(146.02475,4.5);(146.02475,4.5);(146.02475,4.5);(215.00197,16.09);(215.00197,16.09);(215.00197,16.09);(215.00197,16.09);(230.01287,17.26);(230.01287,17.26);(232.02852,100.0);(232.02852,100.0);(232.02852,100.0);(232.02852,100.0);(232.02852,100.0);(232.02852,100.0);(232.02852,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00329,23.12);(52.01927,3.93);(64.01927,37.52);(66.03492,26.71);(67.01894,5.74);(68.05057,4.83);(80.05057,7.38);(80.05057,7.38);(80.96519,21.45);(90.03492,9.4);(90.03492,9.4);(92.05057,22.19);(92.05057,22.19);(93.03459,4.91);(93.03459,4.91);(94.06622,19.3);(94.06622,19.3);(95.05024,4.83);(95.05024,4.83);(96.9601,100.0);(110.06114,5.13);(110.97575,14.28);(121.0295,5.84);(122.06114,6.17);(136.95502,6.4);(144.9601,4.8);(146.97575,3.83);(146.97575,3.83);(178.01795,3.8);(190.01795,3.58)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(135.04406,48.12);(137.05971,100.0);(217.01652,44.69);(217.01652,44.69);(217.01652,44.69);(217.01652,44.69);(217.01652,44.69);(217.01652,44.69);(217.01652,44.69)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(117.03349,7.27);(119.04914,14.5);(121.06479,13.02);(133.02841,13.99);(135.04406,20.81);(137.05971,100.0);(217.01652,13.13);(217.01652,13.13);(217.01652,13.13);(217.01652,13.13);(217.01652,13.13);(217.01652,13.13);(217.01652,13.13)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(53.03858,12.94);(65.03858,20.56);(65.03858,20.56);(79.01784,15.91);(79.01784,15.91);(79.05423,23.47);(80.04948,15.87);(80.04948,15.87);(81.03349,28.34);(81.03349,28.34);(82.06513,19.17);(82.06513,19.17);(90.03383,24.63);(90.03383,24.63);(92.04948,13.77);(94.06513,100.0);(94.06513,100.0);(95.04914,13.63);(96.08078,16.85);(96.08078,16.85);(104.04948,26.69);(105.03349,53.41);(106.06513,13.16);(107.04914,78.8);(109.02841,14.41);(116.04948,36.34);(117.03349,39.14);(118.06513,12.76);(119.04914,92.73);(121.06479,32.18);(123.04406,12.97);(132.04439,42.33);(132.04439,42.33);(132.04439,42.33);(132.04439,42.33);(133.02841,13.41);(199.00596,19.31)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

	Food Phytochemical	Food Source	Food Source Group
	Dopamine	Banana	Fruit, Tropical fruits	Publications	Show

Role as Biomarker of intake

	Compound Name	Associated Food	Associated Food Group	Specificity
	Dopamine 3-O-sulfate	Banana	Fruit, Tropical fruits	High	Publications

Metabolism

	Food Phytochemical		Metabolite	Species	Biofluids	Origin	TMax	CMax	Urinary Excretion	Formula	Monoisotopic mass
	Dopamine		Dopamine 3-O-sulfate	human	plasma, urine	host metabolism	Not Available	Not Available	Not Available	C₈H₁₁NO₅S	233.035793632

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for Dopamine 3-O-sulfate