metabolite

Showing entry for m-coumaric acid 3-O-sulfate

Identification

PhytoHub ID
PHUB001926
Name
m-coumaric acid 3-O-sulfate
Systematic Name
Not Available
Synonyms
  • 3-Hydroxycinnamic acid 3-O-sulfate
  • 3-Hydroxycinnamic acid 3-O-sulphate
CAS Number
Not Available
Average Mass
244.22
Monoisotopic Mass
244.004159152
Chemical Formula
C9H8O6S
IUPAC Name
(2E)-3-[3-(sulfooxy)phenyl]prop-2-enoic acid
InChI Key
YPXHXDXMTWPQTO-SNAWJCMRSA-N
InChI Identifier
InChI=1S/C9H8O6S/c10-9(11)5-4-7-2-1-3-8(6-7)15-16(12,13)14/h1-6H,(H,10,11)(H,12,13,14)/b5-4+
SMILES
OC(=O)\C=C\C1=CC(OS(O)(=O)=O)=CC=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
Hydrogen Acceptors
5
Hydrogen Donors
2
Rotatable Bond Count
4
Polar Surface Area
100.9
Refractivity
55.03260000000001
Polarizability
21.666809194572288
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
Not Available
pKa (strongest acidic)
-2.1474736995432595
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
Cinnamic acids

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
Rosmarinic acidPolyphenolsPhenolic acidsHydroxycinnamic acidsShow Food Phytochemical

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(57.01550142,1.064952994);(59.03115062,1.165207639);(71.03115062,1.054216594);(73.04679982,8.598866505);(74.05462442,1.20333503);(75.02606472,1.777875367);(75.06244902,0.933074512);(89.04171392,2.183191479);(117.0334885,1.145950623);(119.0491377,0.8490662828);(181.0679264,1.027902022);(196.9903008,1.220317935);(197.9981254,1.437300345);(199.00595,4.224139933);(200.0137746,1.346819948);(201.0215992,1.105705539);(205.0679264,0.8567188006);(207.0835756,1.878725234);(221.0628405,1.939593852);(227.0008641,6.524713615);(233.0628405,0.8279892663);(234.0706651,0.8405996831);(235.0784897,1.633339259);(236.0863143,1.534386039);(242.9957782,1.59650537);(244.0036028,1.264899136);(245.0114274,1.017105894);(299.0403879,1.095111403);(300.0118282,0.9651452378);(301.0196528,3.030717874);(316.0431266,1.105630406)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(44.99710422,1.608053047);(80.96408832,1.216780455);(109.0284026,1.002325999);(117.0334885,0.9985276014);(119.0127534,1.09969949);(119.0491377,1.960923195);(120.020578,0.990473112);(120.0569623,0.9491599133);(133.0284026,1.225484802);(134.0362272,0.9383384005);(135.0440518,3.063527101);(145.0284026,1.065914099);(146.0362272,1.814999041);(147.0440518,1.768050686);(148.0518764,1.041660365);(162.0311413,1.514105504);(163.0389659,2.31830008);(164.0467905,3.30587486);(195.9824762,1.028951794);(196.9903008,2.649400173);(197.9981254,4.522460927);(199.00595,3.778843591);(200.0137746,2.192900018);(215.9723044,1.101066153);(225.9930395,2.757925073);(227.0008641,2.507226805);(227.9723044,0.9070828093);(228.980129,1.362990834);(241.9879536,1.654838968);(242.9957782,1.055664098);(244.0036028,2.899136705)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(44.99710422,1.608053047);(80.96408832,1.216780455);(109.0284026,1.002325999);(117.0334885,0.9985276014);(119.0127534,1.09969949);(119.0491377,1.960923195);(120.020578,0.990473112);(120.0569623,0.9491599133);(133.0284026,1.225484802);(134.0362272,0.9383384005);(135.0440518,3.063527101);(145.0284026,1.065914099);(146.0362272,1.814999041);(147.0440518,1.768050686);(148.0518764,1.041660365);(162.0311413,1.514105504);(163.0389659,2.31830008);(164.0467905,3.30587486);(195.9824762,1.028951794);(196.9903008,2.649400173);(197.9981254,4.522460927);(199.00595,3.778843591);(200.0137746,2.192900018);(215.9723044,1.101066153);(225.9930395,2.757925073);(227.0008641,2.507226805);(227.9723044,0.9070828093);(228.980129,1.362990834);(241.9879536,1.654838968);(242.9957782,1.055664098);(244.0036028,2.899136705)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(44.99710422,1.608053047);(80.96408832,1.216780455);(109.0284026,1.002325999);(117.0334885,0.9985276014);(119.0127534,1.09969949);(119.0491377,1.960923195);(120.020578,0.990473112);(120.0569623,0.9491599133);(133.0284026,1.225484802);(134.0362272,0.9383384005);(135.0440518,3.063527101);(145.0284026,1.065914099);(146.0362272,1.814999041);(147.0440518,1.768050686);(148.0518764,1.041660365);(162.0311413,1.514105504);(163.0389659,2.31830008);(164.0467905,3.30587486);(195.9824762,1.028951794);(196.9903008,2.649400173);(197.9981254,4.522460927);(199.00595,3.778843591);(200.0137746,2.192900018);(215.9723044,1.101066153);(225.9930395,2.757925073);(227.0008641,2.507226805);(227.9723044,0.9070828093);(228.980129,1.362990834);(241.9879536,1.654838968);(242.9957782,1.055664098);(244.0036028,2.899136705)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(147.0440559,2.68538888);(172.9903061,1.160301095);(199.0059561,6.179516171);(208.9903061,1.226643399);(227.0008707,54.9615826);(245.0114354,18.85811998)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(71.01275576,1.795479054);(80.96409131,3.334442312);(101.0385766,1.946664521);(117.0334912,2.179657686);(119.0491413,6.609886992);(129.0334912,1.808528808);(147.0440559,19.20119387);(165.0546206,5.980161034);(172.9903061,1.564377731);(180.9953914,3.143857819);(199.0059561,8.072212493);(208.9903061,3.310881573);(227.0008707,17.01744472);(245.0114354,4.712431536)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(25.00727645,3.157636167);(39.02292652,1.884922921);(41.00219107,2.431552084);(49.00727645,2.377561764);(51.02292652,1.800582576);(63.02292652,6.510355529);(65.03857658,1.617951056);(68.99710569,2.181474408);(71.01275576,1.378056835);(75.02292652,1.752741736);(77.03857658,4.719239555);(89.03857658,13.67218393);(91.05422664,2.578870547);(92.99710569,2.157682748);(95.01275576,1.836893769);(101.0385766,9.404928391);(103.0542266,4.591464603);(105.0334912,1.480218198);(117.0334912,3.012975369);(119.0127558,0.9483979032);(129.0334912,0.9974591984);(131.0491413,1.588466347);(135.0440559,1.187746558);(147.0440559,1.710030856);(172.9903061,1.749925776);(196.9903061,0.9526486111);(199.0059561,2.168366797);(228.9801353,0.9681400096)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(96.96010309,1.187011641);(145.029503,2.304246098);(163.0400677,3.588834318);(199.0070533,9.679836439);(224.9863178,16.93866145);(242.9968825,60.05915761)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(117.0345884,6.33191316);(119.0502384,5.567078781);(145.029503,14.83851579);(163.0400677,22.5029174);(199.0070533,6.446748071);(224.9863178,12.38082525);(242.9968825,13.52610558)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(44.99820285,3.972167443);(80.96518847,11.01688863);(117.0345884,12.51781478);(119.0502384,11.61514548);(145.029503,29.43881336);(163.0400677,9.114197988);(224.9863178,3.195210432)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(199.00705,43.27);(199.00705,43.27);(199.00705,43.27);(199.00705,43.27);(199.00705,43.27);(199.00705,43.27);(199.00705,43.27);(224.98632,49.68);(224.98632,49.68);(224.98632,49.68);(224.98632,49.68);(224.98632,49.68);(242.99688,100.0);(242.99688,100.0);(242.99688,100.0);(242.99688,100.0);(242.99688,100.0);(242.99688,100.0);(242.99688,100.0)
Predicted LC-MS/MSNot AvailableNegativemediumView Spectrum(96.9601,61.13);(199.00705,100.0);(199.00705,100.0);(199.00705,100.0);(199.00705,100.0);(199.00705,100.0);(199.00705,100.0);(199.00705,100.0);(242.99688,63.08);(242.99688,63.08);(242.99688,63.08);(242.99688,63.08);(242.99688,63.08);(242.99688,63.08);(242.99688,63.08)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(77.03967,18.68);(77.03967,18.68);(80.96519,61.01);(89.03967,59.48);(96.9601,82.68);(117.03459,46.93);(119.05024,100.0);(146.97575,18.76);(146.97575,18.76);(148.9914,17.27);(148.9914,17.27);(172.9914,20.74);(172.9914,20.74);(172.9914,20.74);(172.9914,20.74);(180.99649,13.17);(199.00705,27.06);(199.00705,27.06);(199.00705,27.06);(199.00705,27.06);(199.00705,27.06);(199.00705,27.06);(199.00705,27.06)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(145.02841,28.77);(147.04406,100.0);(147.04406,100.0);(147.04406,100.0);(147.04406,100.0);(147.04406,100.0);(227.00087,97.42);(227.00087,97.42);(227.00087,97.42);(227.00087,97.42);(227.00087,97.42);(227.00087,97.42)
Predicted LC-MS/MSNot AvailablePositivemediumView Spectrum(119.04914,7.43);(131.04914,16.58);(145.02841,9.84);(147.04406,100.0);(147.04406,100.0);(147.04406,100.0);(147.04406,100.0);(147.04406,100.0);(208.99031,26.11);(227.00087,30.49);(227.00087,30.49);(227.00087,30.49);(227.00087,30.49);(227.00087,30.49);(227.00087,30.49)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(75.02293,26.25);(75.02293,26.25);(77.03858,41.9);(77.03858,41.9);(101.03858,55.82);(103.05423,100.0);(119.04914,29.43);(129.03349,64.1);(131.04914,68.07);(147.04406,23.93);(147.04406,23.93);(147.04406,23.93);(147.04406,23.93);(147.04406,23.93)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
Rosmarinic acidCommon oreganoHerbs and Spices PublicationsShow
Rosmarinic acidCommon sageHerbs and Spices PublicationsShow
Rosmarinic acidCommon thymeHerbs and Spices PublicationsShow
Rosmarinic acidMintHerbs and Spices PublicationsShow
Rosmarinic acidPeppermintHerbs and Spices PublicationsShow
Rosmarinic acidRosemaryHerbs and Spices PublicationsShow
Rosmarinic acidSweet basilHerbs and Spices PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Rosmarinic acid m-coumaric acid 3-O-sulfateratplasma, urineNot AvailableNot AvailableNot AvailableNot AvailableC9H8O6S244.004159152 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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