PhytoHub: Showing entry for 3-(phenyl)propionic acid-3′-sulfate

3-(phenyl)propionic acid-3′-sulfate

Identification

PhytoHub ID

PHUB002286

Name

3-(phenyl)propionic acid-3′-sulfate

Systematic Name

3-(phenyl)propanoic acid-3′-sulfate

Synonyms

Not Available

CAS Number

Not Available

Average Mass

246.23

Monoisotopic Mass

246.019809216

Chemical Formula

C₉H₁₀O₆S

IUPAC Name

3-[3-(sulfooxy)phenyl]propanoic acid

InChI Key

IQWLPDPKVFZEOK-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C9H10O6S/c10-9(11)5-4-7-2-1-3-8(6-7)15-16(12,13)14/h1-3,6H,4-5H2,(H,10,11)(H,12,13,14)

SMILES

OC(=O)CCC1=CC(OS(O)(=O)=O)=CC=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.20e+00 g/l
LogS (ALOGPS): -2.31
LogP (ALOGPS): -0.71
Hydrogen Acceptors: 5
Hydrogen Donors: 2
Rotatable Bond Count: 5
Polar Surface Area: 100.89999999999999
Refractivity: 53.93930000000001
Polarizability: 22.05835459289318
Formal Charge: 0
Physiological Charge: -2
pKa (strongest basic): Not Available
pKa (strongest acidic): -2.074403909033981
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: (Poly)phenol metabolites
Class: Phenolic acid metabolites
Sub-class: Phenylpropanoic acids

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Orange flavanones	Polyphenols	Flavonoids	Flavanones	Show Food Phytochemical
Coffee Chlorogenic acids	Polyphenols	Phenolic acids	Hydroxycinnamic acids	Show Food Phytochemical

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(39.02292522,0.8791447767);(44.99710422,2.374723261);(59.01275342,1.137964181);(80.96408832,1.033645981);(91.05422362,1.176947587);(107.0491377,3.255684103);(109.0284026,0.8768077634);(119.0491377,2.108101125);(120.0569623,1.074428003);(121.0647869,1.710502805);(137.059701,1.959777955);(147.0440518,1.152847833);(149.059701,1.339853818);(162.0311413,1.050310059);(163.0389659,1.062877661);(164.0467905,1.285839327);(165.0546151,2.52456107);(166.0624397,2.289625391);(172.9903008,1.474381493);(173.9981254,1.028700885);(185.9981254,1.733874853);(187.00595,4.752174911);(199.00595,1.941493931);(200.0137746,2.675024058);(201.0215992,4.286877775);(202.0294238,1.429943818);(228.0086887,2.325924521);(229.0165133,1.769495827);(230.9957782,1.17315534);(244.0036028,0.7871470764);(246.019252,2.180681535)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(57.01550142,1.092596038);(59.03115062,1.02110087);(71.03115062,1.115946883);(73.01041552,1.028862841);(73.04679982,9.056881014);(74.04796012,0.7749632215);(74.05462442,0.9062932236);(75.02606472,3.135361984);(75.06244902,0.8738164467);(89.04171392,4.146175438);(90.04953852,1.689006913);(91.05736312,1.446487603);(117.036628,2.153715002);(119.0491377,0.7871121829);(131.0522772,1.034971737);(185.9981254,0.7998359772);(187.00595,7.018439353);(199.00595,0.8149600471);(200.0137746,1.278065602);(201.0215992,6.097561835);(209.0992248,0.80784895);(223.0784897,1.732171178);(229.0165133,4.019240559);(235.0784897,1.060996883);(237.0941389,1.686525178);(238.1019635,1.234201802);(245.0114274,0.7921271942);(246.019252,1.425207286);(247.0270766,0.9611415244);(303.035302,2.672187804);(318.0587758,0.8360242168)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(39.02292522,0.8791447767);(44.99710422,2.374723261);(59.01275342,1.137964181);(80.96408832,1.033645981);(91.05422362,1.176947587);(107.0491377,3.255684103);(109.0284026,0.8768077634);(119.0491377,2.108101125);(120.0569623,1.074428003);(121.0647869,1.710502805);(137.059701,1.959777955);(147.0440518,1.152847833);(149.059701,1.339853818);(162.0311413,1.050310059);(163.0389659,1.062877661);(164.0467905,1.285839327);(165.0546151,2.52456107);(166.0624397,2.289625391);(172.9903008,1.474381493);(173.9981254,1.028700885);(185.9981254,1.733874853);(187.00595,4.752174911);(199.00595,1.941493931);(200.0137746,2.675024058);(201.0215992,4.286877775);(202.0294238,1.429943818);(228.0086887,2.325924521);(229.0165133,1.769495827);(230.9957782,1.17315534);(244.0036028,0.7871470764);(246.019252,2.180681535)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(121.0638,3.47);(165.0535,17.97);(245.0105,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(79.9566,5.24);(106.0414,17.38);(119.0492,34.83);(121.0649,100.0);(165.0546,18.81)
LC-MS/MS	LC-ESI-QTOF	Negative	low	View Spectrum	(79.9553,0.00526118);(96.9579,0.00141763);(119.0481,0.00515403);(121.0638,0.0346906);(137.0586,0.00201232);(165.0535,0.17974819);(181.0482,0.00185293);(245.0105,1.0)
LC-MS/MS	LC-ESI-QTOF	Negative	medium	View Spectrum	(79.9566,0.05242578);(106.0414,0.17382332);(119.0492,0.34829833);(121.0649,1.0);(165.0546,0.18812455)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(59.01385292,1.545770585);(147.045153,2.205551264);(165.0557177,3.446939044);(201.0227033,9.340451957);(227.0019679,16.02729608);(245.0125326,57.62137116)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(59.01385292,3.827674447);(119.0502384,5.654785241);(121.0658885,5.009064534);(147.045153,13.10207542);(161.0244176,2.319232161);(163.0400677,3.000664205);(165.0557177,19.8971042);(201.0227033,5.74276734);(227.0019679,10.50601946);(245.0125326,11.77364173)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00328823,4.96488245);(44.99820285,3.408520183);(59.01385292,7.229141717);(64.97027385,2.350717169);(80.96518847,10.95921965);(82.98083854,1.921811297);(117.0345884,2.275673908);(119.0502384,9.153246717);(121.0658885,9.378565148);(147.045153,21.90803849);(165.0557177,7.160578999)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(149.0597059,2.476159319);(187.0059561,4.123292095);(201.0216062,5.501609029);(211.0059561,7.627185278);(229.0165208,44.03360174);(247.0270855,17.39860702)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(59.01275576,1.148268819);(73.02840582,1.562979585);(80.96409131,2.880772675);(101.0385766,1.050849671);(103.0542266,1.79141978);(105.0698767,1.218504896);(107.0491413,3.377797921);(119.0491413,2.087765761);(121.0647913,5.776174902);(131.0491413,1.522910002);(149.0597059,15.35950031);(167.0702706,5.174840387);(172.9903061,1.30654379);(183.0110415,2.423339201);(187.0059561,3.568069949);(201.0216062,6.969597096);(211.0059561,6.412138256);(229.0165208,13.17701482);(247.0270855,4.03292052)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(27.02292652,1.934935097);(39.02292652,2.886427789);(41.00219107,0.8089687501);(43.01784114,0.8953171694);(49.00727645,1.259824416);(51.02292652,1.542139265);(59.01275576,1.540977627);(63.02292652,6.250455582);(65.03857658,5.38833373);(67.05422664,1.266363865);(68.99710569,2.885547375);(71.01275576,1.146559717);(73.02840582,0.9980032843);(79.05422664,2.897563112);(89.03857658,2.470516553);(91.05422664,12.88384817);(93.06987671,1.71680037);(95.01275576,1.346954262);(97.02840582,1.344046228);(101.0385766,4.319600714);(103.0542266,8.453637556);(105.0698767,2.693042715);(107.0491413,1.983597971);(119.0491413,1.899922978);(129.0334912,1.455582878);(133.0647913,0.8394959955);(149.0597059,1.066245798);(172.9903061,0.9738175919);(187.0059561,2.317055746);(201.0216062,1.090733727);(230.9957854,0.8341367255)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(147.04406,25.21);(147.04406,25.21);(147.04406,25.21);(147.04406,25.21);(147.04406,25.21);(149.05971,54.99);(149.05971,54.99);(149.05971,54.99);(149.05971,54.99);(229.01652,100.0);(229.01652,100.0);(229.01652,100.0);(229.01652,100.0);(229.01652,100.0);(229.01652,100.0);(247.02709,32.18);(247.02709,32.18);(247.02709,32.18);(247.02709,32.18);(247.02709,32.18);(247.02709,32.18)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(98.97466,29.49);(107.04914,32.14);(107.04914,32.14);(107.04914,32.14);(119.04914,10.94);(119.04914,10.94);(121.06479,10.67);(131.04914,12.76);(133.06479,26.87);(147.04406,15.98);(147.04406,15.98);(147.04406,15.98);(147.04406,15.98);(147.04406,15.98);(149.05971,100.0);(149.05971,100.0);(149.05971,100.0);(149.05971,100.0);(201.02161,24.86);(211.00596,77.83);(211.00596,77.83);(211.00596,77.83);(229.01652,88.77);(229.01652,88.77);(229.01652,88.77);(229.01652,88.77);(229.01652,88.77);(229.01652,88.77);(247.02709,34.96);(247.02709,34.96);(247.02709,34.96);(247.02709,34.96);(247.02709,34.96);(247.02709,34.96)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(64.96918,7.94);(75.02293,14.13);(75.02293,14.13);(77.03858,12.99);(77.03858,12.99);(79.05423,21.53);(79.05423,21.53);(91.05423,22.78);(101.03858,13.06);(103.05423,100.0);(123.04406,6.5);(123.04406,6.5);(129.03349,25.1);(131.04914,15.51);(133.06479,13.16);(147.04406,8.23);(147.04406,8.23);(147.04406,8.23);(147.04406,8.23);(147.04406,8.23);(211.00596,6.73);(211.00596,6.73);(211.00596,6.73)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(227.00197,65.36);(227.00197,65.36);(227.00197,65.36);(227.00197,65.36);(227.00197,65.36);(227.00197,65.36);(245.01253,100.0);(245.01253,100.0);(245.01253,100.0);(245.01253,100.0);(245.01253,100.0);(245.01253,100.0);(245.01253,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(96.9601,63.29);(201.0227,41.16);(201.0227,41.16);(201.0227,41.16);(201.0227,41.16);(227.00197,41.81);(227.00197,41.81);(227.00197,41.81);(227.00197,41.81);(227.00197,41.81);(227.00197,41.81);(245.01253,100.0);(245.01253,100.0);(245.01253,100.0);(245.01253,100.0);(245.01253,100.0);(245.01253,100.0);(245.01253,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(51.02402,14.68);(63.02402,12.02);(80.96519,34.57);(93.03459,5.44);(96.9601,100.0);(103.01894,6.49);(105.03459,12.16);(107.05024,13.34);(107.05024,13.34);(116.9982,5.36);(119.01385,9.68);(119.01385,9.68);(119.05024,10.62);(120.9601,5.35);(123.04515,6.13);(123.04515,6.13);(144.9601,11.81);(146.97575,14.78);(146.97575,14.78);(172.9914,44.77);(172.9914,44.77);(172.9914,44.77);(172.9914,44.77);(227.00197,11.0);(227.00197,11.0);(227.00197,11.0);(227.00197,11.0);(227.00197,11.0);(227.00197,11.0)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

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
	Orange flavanones		3-(phenyl)propionic acid-3′-sulfate	Not Available	Not Available	Not Available	Not Available	Not Available	Not Available	C₉H₁₀O₆S	246.019809216	Detailed Intervention Studies
	Coffee Chlorogenic acids		3-(phenyl)propionic acid-3′-sulfate	human	plasma, urine	host-gut microbiota co-metabolite	5h-8h	<20 nmol/L	<1%	C₉H₁₀O₆S	246.019809216	Detailed Intervention Studies	Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value
	Coffee Chlorogenic acids		3-(phenyl)propionic acid-3′-sulfate	Microbiota	Effect, clusters	Publications

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Showing entry for 3-(phenyl)propionic acid-3′-sulfate