metabolite

Showing entry for 4′-Methoxyphenylacetic acid-3′-sulfate

Identification

PhytoHub ID
PHUB002229
Name
4′-Methoxyphenylacetic acid-3′-sulfate
Systematic Name
4′-Methoxyphenylacetic acid-3′-sulfate
Synonyms
Not Available
CAS Number
Not Available
Average Mass
262.23
Monoisotopic Mass
262.014723836
Chemical Formula
C9H10O7S
IUPAC Name
2-[4-methoxy-3-(sulfooxy)phenyl]acetic acid
InChI Key
COVLBNYCVONHJL-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C9H10O7S/c1-15-7-3-2-6(5-9(10)11)4-8(7)16-17(12,13)14/h2-4H,5H2,1H3,(H,10,11)(H,12,13,14)
SMILES
COC1=CC=C(CC(O)=O)C=C1OS(O)(=O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.42e+00 g/l
LogS (ALOGPS)
-2.27
LogP (ALOGPS)
-0.74
Hydrogen Acceptors
6
Hydrogen Donors
2
Rotatable Bond Count
5
Polar Surface Area
110.13000000000001
Refractivity
55.80150000000001
Polarizability
22.91272637574632
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-4.917611822110797
pKa (strongest acidic)
-2.246507433531166
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
(Poly)phenol metabolites
Class
Phenolic acid metabolites
Sub-class
Phenylacetic acids

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
Orange flavanonesPolyphenolsFlavonoidsFlavanonesShow Food Phytochemical
Black tea Flavan-3-olsPolyphenolsFlavonoidsFlavan-3-olsShow Food Phytochemical
TyrosolPolyphenolsMiscellaneous polyphenolsNot AvailableShow Food Phytochemical

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(25.00727602,0.9061164729);(27.02292522,1.204897689);(44.99710422,1.96626025);(69.03348852,0.7630027306);(80.96408832,0.992441332);(119.9511778,1.223306296);(120.9590024,1.043949301);(122.9746516,1.363254198);(124.9903008,1.072725001);(136.0518764,1.094595956);(137.059701,4.115256034);(138.0675256,0.769984412);(164.0467905,0.7647123446);(165.0546151,1.123187481);(172.9903008,1.001998404);(180.0417046,1.231867089);(181.0495292,1.594826992);(182.0573538,2.022848709);(187.00595,1.207556455);(200.9852149,1.413008812);(201.9930395,0.8235132996);(203.0008641,2.028160224);(216.0086887,2.84743016);(217.0165133,4.549416966);(218.0243379,1.943579866);(218.9957782,1.542214501);(244.0036028,1.610027827);(245.0114274,1.94319962);(246.9906923,1.434916505);(261.0063415,0.7278329347);(262.0141661,2.025707149)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(165.0546206,1.52963698);(203.0008707,4.909130017);(217.0165208,9.875961841);(227.0008707,8.257015625);(245.0114354,46.52448678);(263.0220001,17.58839485)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(80.96409131,3.493022485);(123.0440559,2.974170201);(137.0597059,12.56734997);(165.0546206,13.88868089);(183.0651853,5.035874593);(201.0216062,2.3705262);(203.0008707,3.426479969);(217.0165208,13.93772912);(227.0008707,5.702153787);(245.0114354,14.57409102);(263.0220001,3.744392129)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(15.02292652,1.250783123);(25.00727645,1.533763105);(39.02292652,1.047885002);(49.00727645,4.096522814);(51.02292652,4.517581911);(53.03857658,1.456784538);(59.01275576,1.492456113);(65.03857658,4.914047838);(67.05422664,1.482293532);(80.96409131,1.864694207);(83.01275576,1.011645687);(93.0334912,6.29658919);(95.04914126,1.183500969);(98.974656,1.310233407);(107.0491413,2.88635977);(109.0284058,2.229830951);(109.0647913,1.076721101);(121.0284058,1.034216281);(121.0647913,5.177417138);(123.0440559,2.983369163);(135.0440559,2.089812338);(137.0597059,1.725075039);(149.0597059,1.574478978);(158.974656,1.642727629);(165.0546206,1.683385438);(172.9903061,3.63934746);(187.0059561,1.49385237);(200.9852207,2.977672542);(203.0008707,3.741882665);(217.0165208,3.20025332);(245.0114354,1.187663837)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(96.96010309,1.164645597);(181.0506323,2.783479442);(200.9863178,2.75098668);(217.017618,25.50713368);(242.9968825,12.34921781);(261.0074472,48.57916721)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(59.01385292,3.874475445);(96.96010309,2.437360004);(137.0608031,5.932841236);(163.0400677,8.431069591);(165.0193322,8.213935501);(181.0506323,16.34188143);(200.9863178,5.919120039);(217.017618,9.261746963);(242.9968825,8.712790633);(261.0074472,11.36621548)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(41.00328823,2.68879252);(44.99820285,1.33340224);(59.01385292,8.613322801);(80.96518847,11.18403576);(96.96010309,3.093956151);(137.0244176,3.042031765);(137.0608031,4.309843154);(151.0400677,2.246661678);(163.0400677,10.49091848);(165.0193322,19.69253538);(172.9914032,1.502848489);(181.0506323,4.140778416);(198.9706678,1.622834559);(200.9863178,3.20654333);(212.9863178,1.246418206);(216.9812325,1.407929763);(226.9655824,1.289282275)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
TyrosolBeerBeverages, AlcoholicShow
TyrosolOlive oilFats and oilsShow
TyrosolOlive, blackFruit, Drupes PublicationsShow
TyrosolOlive, greenFruit, Drupes PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Orange flavanones 4′-Methoxyphenylacetic acid-3′-sulfateNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC9H10O7S262.014723836 Detailed Intervention Studies
Black tea Flavan-3-ols 4′-Methoxyphenylacetic acid-3′-sulfatehumanurinehost-gut microbiota co-metaboliteNot AvailableNot Available<1%C9H10O7S262.014723836 Detailed Intervention Studies Publications
Tyrosol 4′-Methoxyphenylacetic acid-3′-sulfatehumanplasmahost metabolismNot Available2-5µmol/LNot AvailableC9H10O7S262.014723836 Detailed Intervention Studies Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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