metabolite

Showing entry for 3-Methoxytyramine sulfate

Identification

PhytoHub ID
PHUB001958
Name
3-Methoxytyramine sulfate
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
247.27
Monoisotopic Mass
247.051443697
Chemical Formula
C9H13NO5S
IUPAC Name
[4-(2-aminoethyl)-2-methoxyphenyl]oxidanesulfonic acid
InChI Key
ORZHQEJEAKXCJA-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C9H13NO5S/c1-14-9-6-7(4-5-10)2-3-8(9)15-16(11,12)13/h2-3,6H,4-5,10H2,1H3,(H,11,12,13)
SMILES
COC1=CC(CCN)=CC=C1OS(O)(=O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
8.32e-01 g/l
LogS (ALOGPS)
-2.47
LogP (ALOGPS)
-1.06
Hydrogen Acceptors
5
Hydrogen Donors
2
Rotatable Bond Count
5
Polar Surface Area
98.85000000000001
Refractivity
57.722300000000004
Polarizability
23.415121096398167
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
9.77317134350388
pKa (strongest acidic)
-1.9812815045477903
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

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

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
DopamineN-containing compoundsAminesNot AvailableShow 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
["2-arylethylamines", "Alkyl aryl ethers", "Anisoles", "Aralkylamines", "Hydrocarbon derivatives", "Methoxybenzenes", "Monoalkylamines", "Organic oxides", "Organopnictogen compounds", "Phenethylamines", "Phenoxy compounds", "Sulfuric acid monoesters"]
External Descriptor Annotations
Not Available
Substituent Names
["2-arylethylamine", "Alkyl aryl ether", "Amine", "Anisole", "Aralkylamine", "Aromatic homomonocyclic compound", "Benzenoid", "Ether", "Hydrocarbon derivative", "Methoxybenzene", "Monocyclic benzene moiety", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Phenethylamine", "Phenol ether", "Phenoxy compound", "Phenylsulfate", "Primary aliphatic amine", "Primary amine", "Sulfate-ester", "Sulfuric acid ester", "Sulfuric acid monoester"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(28.01817382,1.892876388);(30.03382302,15.57711956);(32.04947222,0.8350222513);(80.04947222,0.6917340499);(80.96408832,0.8765701247);(82.06512142,0.7922599143);(96.08077062,0.8181009277);(135.0440518,0.8032529048);(136.0756847,0.9008909404);(137.059701,2.052822571);(152.0705988,0.9510159191);(162.0549496,0.9754010593);(163.0627742,0.8964072723);(164.0705988,1.615881596);(165.0784234,0.7148335261);(166.086248,2.313030612);(167.0940726,2.187335693);(203.0008641,1.113872836);(203.0246724,0.6951212112);(204.0086887,1.052420318);(204.032497,1.060140382);(216.0086887,0.7430576259);(217.0165133,2.505324759);(217.0403216,0.810723143);(218.0243379,1.061150503);(219.0321625,0.9121436576);(230.0481462,0.8859671729);(231.0195865,1.00064772);(231.0321625,1.270084612);(232.0274111,1.990124514);(247.0508849,1.625770365)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(138.0913404,1.240836424);(150.0913404,1.999444925);(213.0216062,1.770527252);(230.0481553,6.631036962);(231.0321709,32.67265489);(248.05872,38.78098518)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(30.03382555,0.8383203934);(44.04947561,1.074432195);(80.96409131,3.625168631);(123.0440559,0.9833394928);(133.0647913,2.542771829);(135.0804414,0.9620425542);(137.0597059,0.8005092486);(138.0913404,0.7779537541);(149.0597059,0.819125728);(150.0913404,3.837221876);(151.075356,13.12611545);(152.070605,1.237762338);(162.0549549,0.9245009448);(166.086255,1.100277342);(168.1019051,10.2134697);(203.0008707,0.8439610667);(212.0375906,2.244952182);(213.0216062,6.831425613);(217.0165208,0.9063971914);(230.0481553,7.29983713);(231.0321709,12.47827906);(248.05872,6.989679355)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(39.02292652,1.987871612);(44.04947561,1.005711018);(49.00727645,5.581385881);(51.02292652,4.424272147);(53.03857658,2.02085055);(54.03382555,1.407545825);(65.03857658,2.438755828);(66.03382555,1.183871352);(68.04947561,1.610929773);(75.02292652,2.385346775);(79.05422664,2.567637453);(80.04947561,1.983909861);(80.96409131,1.351767293);(81.06987671,1.094732159);(82.06512568,1.100368899);(92.04947561,1.497452274);(93.0334912,1.770127928);(94.06512568,3.299927368);(98.974656,1.32688359);(104.0494756,1.334189118);(106.0651257,2.009303957);(107.0491413,3.599241838);(108.0807757,1.63931048);(120.0807757,1.136697572);(121.0647913,2.393327522);(131.0491413,2.711774525);(133.0647913,2.213574026);(135.0804414,1.643461295);(136.0756904,1.308267368);(187.0059561,1.509053658);(231.0321709,1.219449111)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(16.01927264,1.328196053);(80.96518847,1.062901045);(96.96010309,1.405351567);(166.0873522,5.059203217);(228.0336024,2.722734729);(246.0441671,78.39524327)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(80.96518847,1.473946302);(92.05057277,1.42675464);(96.96010309,2.539770148);(122.0611375,1.142013782);(124.0767875,1.433767196);(134.0611375,3.531729475);(136.0767875,2.565268988);(148.0767875,1.498577681);(150.0560521,14.11250973);(162.0560521,2.66984033);(164.0717021,3.795195473);(166.0873522,25.01472408);(230.0128669,3.501840655);(246.0441671,15.63294048)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(28.01927264,1.117623692);(44.05057277,0.807372331);(64.97027385,2.043060056);(80.05057277,1.12355413);(80.96518847,13.36515806);(82.98083854,2.74115958);(84.9964886,2.556111743);(94.06622284,1.074595046);(96.96010309,3.034334566);(106.0662228,0.9183897877);(108.0454874,0.8471912312);(110.0611375,1.016646761);(120.0454874,1.611224396);(122.0611375,3.462670211);(123.045153,1.319471299);(134.0611375,5.292738183);(136.0767875,3.429125951);(148.040402,0.795612096);(149.0608031,4.096218037);(150.0560521,20.97054353);(164.0717021,1.029274451);(166.0873522,4.299227276);(184.0073876,0.7842399634);(202.0179523,1.434137731);(230.0128669,1.017913342)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
DopamineBananaFruit, Tropical fruits PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Dopamine 3-Methoxytyramine sulfatehumanplasma, urineNot AvailableNot AvailableNot AvailableNot AvailableC9H13NO5S247.051443697

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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