3-(phenyl)-propionic acid-3’-sulfate
Showing entry for 3-(phenyl)-propionic acid-3’-sulfate
Identification
- PhytoHub ID
- PHUB002804
- Name
- 3-(phenyl)-propionic acid-3’-sulfate
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 246.23
- Monoisotopic Mass
- 246.019809216
- Chemical Formula
- C9H10O6S
- IUPAC Name
- Not Available
- 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
Structure for 3-(phenyl)-propionic acid-3’-sulfate
Calculated Properties
- Solubility (ALOGPS)
- Not Available
- LogS (ALOGPS)
- Not Available
- LogP (ALOGPS)
- Not Available
- Hydrogen Acceptors
- Not Available
- Hydrogen Donors
- Not Available
- Rotatable Bond Count
- Not Available
- Polar Surface Area
- Not Available
- Refractivity
- Not Available
- Polarizability
- Not Available
- Formal Charge
- Not Available
- Physiological Charge
- Not Available
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- Not Available
- Number of Rings
- Not Available
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- 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
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
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available