PhytoHub: Showing entry for 6-Sulfatoxymelatonin

6-Sulfatoxymelatonin

Identification

PhytoHub ID

PHUB001884

Name

6-Sulfatoxymelatonin

Systematic Name

Not Available

Synonyms

6-Hydroxymelatonin sulfate
6-Sulphatoxymelatonin

CAS Number

2208-40-4

Average Mass

328.34

Monoisotopic Mass

328.072907417

Chemical Formula

C₁₃H₁₆N₂O₆S

IUPAC Name

[3-(2-acetamidoethyl)-5-methoxy-1H-indol-6-yl]oxidanesulfonic acid

InChI Key

QQEILXDLZRLTME-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C13H16N2O6S/c1-8(16)14-4-3-9-7-15-11-6-13(21-22(17,18)19)12(20-2)5-10(9)11/h5-7,15H,3-4H2,1-2H3,(H,14,16)(H,17,18,19)

SMILES

[H]N(CCC1=CN([H])C2=CC(OS(O)(=O)=O)=C(OC)C=C12)C(C)=O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.10e-01 g/l
LogS (ALOGPS): -3.47
LogP (ALOGPS): -0.40
Hydrogen Acceptors: 5
Hydrogen Donors: 3
Rotatable Bond Count: 6
Polar Surface Area: 117.72
Refractivity: 78.25260000000002
Polarizability: 32.011715607478266
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -1.3913380034951062
pKa (strongest acidic): -2.042946160189616
Number of Rings: 2
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

External Links

HMDB: HMDB0041815
PubChem: 65096
Chemistry Dashboard: DTXSID40176576
PeakForestCompound: 000929

Taxonomy as Metabolite

Family: Miscellaneous phytochemical metabolites
Class: Miscellaneous phytochemical metabolites
Sub-class: Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Melatonin	Miscellaneous phytochemicals	Not Available	Not Available	Show Food Phytochemical

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Carboxylic acids and derivatives
Super-class: Organic acids and derivatives
Sub-class: Carboxylic acid derivatives
Direct Parent Name: N-acetyl-2-arylethylamines
Alternative Parent Names: ["3-alkylindoles", "Alkyl aryl ethers", "Anisoles", "Arylsulfates", "Azacyclic compounds", "Carbonyl compounds", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Organic oxides", "Organonitrogen compounds", "Organopnictogen compounds", "Secondary carboxylic acid amides", "Substituted pyrroles", "Sulfuric acid monoesters"]
External Descriptor Annotations: ["a small molecule"]
Substituent Names: ["3-alkylindole", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Arylsulfate", "Azacycle", "Benzenoid", "Carbonyl group", "Ether", "Heteroaromatic compound", "Hydrocarbon derivative", "Indole", "Indole or derivatives", "N-acetyl-2-arylethylamine", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organic sulfuric acid or derivatives", "Organoheterocyclic compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Pyrrole", "Secondary carboxylic acid amide", "Substituted pyrrole", "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	(26.00252462,0.8406094094);(28.01817382,1.154430533);(30.03382302,0.9492452237);(43.01783932,3.850080629);(44.02566392,1.052261668);(45.03348852,1.744729296);(72.04438632,1.341635529);(148.0631087,0.7745984717);(160.0631087,1.151107618);(162.0787579,0.8098399918);(176.0705988,1.769095364);(190.086248,0.9002427969);(245.0920599,0.8740891929);(247.1077091,2.264673326);(248.1155337,1.928958433);(256.0274111,0.9463647411);(268.0274111,1.273647245);(269.0352357,0.9554955924);(270.0304843,1.344411807);(270.0430603,1.180213003);(272.0461335,0.8104983275);(274.0617827,0.8477013096);(282.0304843,1.072113436);(283.0383089,0.7458371773);(284.0461335,1.625136249);(285.0539581,1.830201877);(298.0617827,0.744436788);(301.0614482,0.9061404609);(311.0696073,0.7518496169);(312.0410476,1.059244579);(313.0488722,2.886838718)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.113157975);(74.05462442,0.6776986065);(75.02606472,1.306497541);(75.06244902,0.7162674832);(89.04171392,1.914313319);(91.05736312,1.119023627);(115.0573631,1.799393055);(116.0526117,1.55161816);(144.0839101,0.8938857534);(232.1026325,0.7918922854);(254.0117619,0.6821012028);(256.0274111,0.858834225);(268.0274111,1.05137353);(270.0430603,1.924724583);(284.0461335,0.6695735043);(291.1523188,0.6415813734);(305.1315837,2.202447043);(311.0696073,0.8699379502);(317.1315837,0.6561335776);(319.1472329,1.699991581);(320.1550575,1.1780888);(328.072346,0.6613555242);(340.0543589,0.7602813531);(341.0621835,0.9636517242);(342.0700081,0.712072223);(355.0778327,1.172261117);(356.0856573,0.8194424451);(357.0934819,1.073248892);(384.0805714,0.9569532182);(385.088396,3.564501561);(386.090671,0.852589337)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(26.00252462,0.8406094094);(28.01817382,1.154430533);(30.03382302,0.9492452237);(43.01783932,3.850080629);(44.02566392,1.052261668);(45.03348852,1.744729296);(72.04438632,1.341635529);(148.0631087,0.7745984717);(160.0631087,1.151107618);(162.0787579,0.8098399918);(176.0705988,1.769095364);(190.086248,0.9002427969);(245.0920599,0.8740891929);(247.1077091,2.264673326);(248.1155337,1.928958433);(256.0274111,0.9463647411);(268.0274111,1.273647245);(269.0352357,0.9554955924);(270.0304843,1.344411807);(270.0430603,1.180213003);(272.0461335,0.8104983275);(274.0617827,0.8477013096);(282.0304843,1.072113436);(283.0383089,0.7458371773);(284.0461335,1.625136249);(285.0539581,1.830201877);(298.0617827,0.744436788);(301.0614482,0.9061404609);(311.0696073,0.7518496169);(312.0410476,1.059244579);(313.0488722,2.886838718)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(60.04439023,1.92538686);(268.0274198,2.531732313);(269.0590543,1.986547976);(270.0430699,5.958446908);(283.0383189,3.643962265);(285.0539689,26.5126317);(287.069619,5.866389018);(311.069619,7.421783339);(329.0801837,24.67331331)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(60.04439023,1.662530916);(72.04439023,1.347155442);(80.96409131,2.370600317);(187.0865894,2.015604428);(188.070605,1.742400505);(189.1022395,1.32458648);(190.086255,2.87316592);(205.0971541,10.42159221);(231.1128041,1.953009118);(249.1233688,2.501297463);(252.0325052,1.759555464);(258.0430699,1.825815931);(267.0434043,5.431941153);(268.0274198,8.635432379);(269.0590543,5.625761762);(270.0430699,5.838438754);(285.0539689,15.99187124);(287.069619,2.853701173);(311.069619,2.99105238);(329.0801837,1.716317109)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(41.00219107,1.202595663);(42.03382555,3.002399809);(44.04947561,1.043295938);(60.04439023,2.069669227);(80.96409131,0.9607461951);(98.974656,1.54404109);(104.0494756,0.9462608032);(118.0651257,1.523973577);(133.0760247,1.715893816);(146.0600403,2.172416075);(148.0756904,0.9544122131);(158.0600403,2.280492785);(160.0756904,2.994266004);(170.0600403,7.403512883);(172.0756904,2.327897592);(174.0913404,3.299026193);(175.0865894,2.000007725);(187.0865894,2.252584972);(189.1022395,2.310960613);(190.086255,1.052263157);(226.0168552,1.44167729);(240.0325052,1.133013529);(242.0117698,2.642812964);(254.0117698,2.66853116);(255.0434043,1.426087117);(256.0274198,3.216876931);(258.0430699,1.932147014);(268.0274198,1.929193302);(270.0430699,4.088886417);(271.0383189,1.23986379);(285.0539689,2.024492744)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(58.02983733,4.746131436);(247.1088159,2.764531669);(256.028517,2.940941847);(283.039416,2.705837401);(285.0550661,13.5148464);(309.0550661,7.463799889);(327.0656308,47.39816471)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(40.01927264,1.853039949);(43.0189383,1.286829908);(58.02983733,8.952874494);(96.96010309,1.694583618);(174.0560521,2.062373246);(176.0717021,1.620472933);(203.0826012,8.739087101);(229.0982512,3.370521008);(231.0775158,6.338088404);(239.9972169,1.260735871);(243.0775158,1.327263159);(245.0931659,1.559795074);(247.1088159,10.46171394);(256.028517,3.240596325);(269.023766,4.698494656);(283.039416,1.606841619);(285.0550661,10.05986586);(309.0550661,2.173347127);(311.0343307,1.989800665);(327.0656308,6.822086991)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(40.01927264,2.541318849);(41.00328823,1.277671953);(41.9985372,12.47157847);(43.0189383,1.867460345);(58.02983733,25.62140292);(64.97027385,0.9122288976);(70.02983733,1.190264835);(72.04548739,1.236743328);(80.96518847,7.292342498);(82.98083854,1.102109364);(84.9964886,1.472010715);(96.96010309,1.392810461);(174.0560521,1.20764806);(175.0876866,0.8015450576);(188.0717021,1.079242676);(203.0826012,5.310507327);(215.0826012,1.223443079);(229.0982512,0.8849692655);(231.0775158,6.980987828);(241.0288513,0.8222334714);(247.1088159,1.305420561);(269.023766,1.577242057);(311.0343307,0.867028585)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(190.08626,31.48);(270.04307,100.0);(270.04307,100.0);(270.04307,100.0);(270.04307,100.0);(270.04307,100.0);(270.04307,100.0);(270.04307,100.0);(270.04307,100.0);(270.04307,100.0);(270.04307,100.0);(285.05397,13.46);(285.05397,13.46);(285.05397,13.46);(285.05397,13.46);(329.08018,28.58);(329.08018,28.58);(329.08018,28.58);(329.08018,28.58);(329.08018,28.58);(329.08018,28.58);(329.08018,28.58);(329.08018,28.58);(329.08018,28.58)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(72.04439,7.32);(186.05495,11.59);(188.0706,7.92);(190.08626,25.2);(249.12337,3.75);(252.03251,8.2);(268.02742,5.03);(268.02742,5.03);(268.02742,5.03);(268.02742,5.03);(270.04307,100.0);(270.04307,100.0);(270.04307,100.0);(270.04307,100.0);(270.04307,100.0);(270.04307,100.0);(270.04307,100.0);(270.04307,100.0);(270.04307,100.0);(270.04307,100.0);(285.05397,7.85);(285.05397,7.85);(285.05397,7.85);(285.05397,7.85);(329.08018,14.75);(329.08018,14.75);(329.08018,14.75);(329.08018,14.75);(329.08018,14.75);(329.08018,14.75);(329.08018,14.75);(329.08018,14.75);(329.08018,14.75)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(56.04948,6.78);(98.97466,4.76);(118.06513,3.08);(170.06004,30.89);(172.07569,100.0);(174.09134,14.91);(184.0393,5.56);(186.05495,14.08);(188.0706,12.49);(190.08626,18.05);(205.09715,3.11);(205.09715,3.11);(252.03251,6.04);(253.01652,2.95);(268.02742,3.41);(268.02742,3.41);(268.02742,3.41);(268.02742,3.41);(270.04307,9.64);(270.04307,9.64);(270.04307,9.64);(270.04307,9.64);(270.04307,9.64);(270.04307,9.64);(270.04307,9.64);(270.04307,9.64);(270.04307,9.64);(270.04307,9.64)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(58.02984,11.1);(283.03942,14.61);(283.03942,14.61);(283.03942,14.61);(283.03942,14.61);(283.03942,14.61);(283.03942,14.61);(327.06563,100.0);(327.06563,100.0);(327.06563,100.0);(327.06563,100.0);(327.06563,100.0);(327.06563,100.0);(327.06563,100.0);(327.06563,100.0);(327.06563,100.0);(327.06563,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(40.01927,88.52);(41.99854,46.27);(58.02984,100.0);(224.0023,22.69);(224.0023,22.69);(256.02852,26.02);(256.02852,26.02);(256.02852,26.02);(256.02852,26.02);(256.02852,26.02);(256.02852,26.02)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(40.01927,42.78);(41.99854,46.6);(42.03492,4.65);(58.02984,25.4);(80.96519,4.98);(96.9601,100.0);(120.04549,13.79);(120.9601,5.4);(122.06114,16.38);(132.04549,4.16);(134.06114,7.71);(146.06114,11.15);(146.06114,11.15);(161.07204,6.65);(161.07204,6.65);(161.07204,6.65);(174.05605,15.73);(188.0717,4.1);(212.0023,17.24);(212.0023,17.24);(231.07752,3.77);(239.99722,10.68);(254.01287,10.25);(254.01287,10.25);(254.01287,10.25);(271.03942,3.69);(325.04998,4.47);(325.04998,4.47);(325.04998,4.47);(325.04998,4.47);(325.04998,4.47);(325.04998,4.47)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food Phytochemical	Food Source	Food Source Group
Melatonin	Bell pepper (Capsicum annuum, mild varieties)	Vegetables, Fruit vegetables	Publications	Show
Melatonin	Coffee	Coffee and coffee products	Publications	Show
Melatonin	Common walnut	Nuts	Publications	Show
Melatonin	Corn	Cereals and cereal products	Publications	Show
Melatonin	Grape	Fruit, Berries	Publications	Show
Melatonin	Mustard	Condiments and seasonings	Publications	Show
Melatonin	Pistachio	Nuts	Publications	Show
Melatonin	Red wine	Beverages, Alcoholic	Publications	Show
Melatonin	Strawberry	Fruit, Berries	Publications	Show
Melatonin	Tart cherry	Fruit, Drupes	Publications	Show
Melatonin	Tomato	Vegetables, Fruit vegetables	Publications	Show

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
	Melatonin		6-Sulfatoxymelatonin	human	plasma (major), saliva, urine (major)	host metabolism	Not Available	Not Available	Not Available	C₁₃H₁₆N₂O₆S	328.072907417		Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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