PhytoHub: Showing entry for 5-(3,5-dihydroxyphenyl)pentanoic sulfate

5-(3,5-dihydroxyphenyl)pentanoic sulfate

Identification

PhytoHub ID

PHUB002910

Name

5-(3,5-dihydroxyphenyl)pentanoic sulfate

Systematic Name

5-[3-hydroxy-5-(sulfooxy)phenyl]pentanoic acid

Synonyms

3,5-Dihydroxyphenylvalerate sulfate
3,5-Dihydroxyphenylvaleric acid sulfuric acid
5-[3-Hydroxy-5-(sulphooxy)phenyl]pentanoic acid

CAS Number

Not Available

Average Mass

290.29

Monoisotopic Mass

290.046023965

Chemical Formula

C₁₁H₁₄O₇S

IUPAC Name

Not Available

InChI Key

GXGQOCNOANVHKV-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C11H14O7S/c12-9-5-8(3-1-2-4-11(13)14)6-10(7-9)18-19(15,16)17/h5-7,12H,1-4H2,(H,13,14)(H,15,16,17)

SMILES

OC(=O)CCCCC1=CC(O)=CC(OS(O)(=O)=O)=C1

Structure

Similar Structures

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

HMDB: https://hmdb.ca/metabolites/HMDB0240452

Taxonomy as Metabolite

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

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
5-(3,5-dihydroxyphenyl)pentanoic acid	Miscellaneous phytochemical metabolites	Alkylresorcinol metabolites	Not Available	Show Food Phytochemical

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(27.02292522,1.594134754);(44.99710422,3.094742644);(59.01275342,1.002820508);(71.01275342,1.208805308);(72.02057802,1.216620238);(73.02840262,1.686556236);(87.04405182,1.209952089);(123.0440518,1.068520474);(137.059701,1.627420139);(149.059701,1.472507364);(151.0753502,1.046701267);(165.0909994,1.269972154);(188.9852149,1.249023629);(203.0008641,8.442986416);(207.0651784,1.324383833);(208.073003,0.950329672);(209.0808276,1.376224419);(210.0886522,1.67722023);(215.0008641,3.333561377);(216.0086887,1.335089426);(217.0165133,1.944362979);(229.0165133,1.415843568);(230.0243379,1.249985128);(231.0321625,1.494916435);(243.0321625,1.060870447);(244.0399871,1.492590201);(245.0478117,1.541302386);(246.0556363,1.268879346);(272.0349012,1.625900066);(273.0427258,1.787948197);(290.0454645,1.209138338)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(173.0597059,1.615495521);(188.9852207,1.011527597);(191.0702706,0.8537309371);(193.0859207,2.322523722);(203.0008707,1.122171838);(231.0321709,1.976604747);(245.0478209,5.115500433);(255.0321709,7.475534054);(273.0427356,42.02098761);(291.0533002,16.79795765)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(39.02292652,0.8481211211);(41.03857658,1.296758353);(69.0334912,0.7833943346);(73.02840582,0.7950844879);(80.96409131,2.310855845);(87.04405588,1.530990503);(101.0597059,1.044952244);(123.0440559,1.472714051);(133.0647913,0.73397069);(145.0647913,0.7219570336);(147.0804414,1.173816707);(149.0597059,0.8483502236);(149.0960915,0.805819149);(151.075356,1.956034339);(163.075356,1.590780699);(165.0910061,4.639715802);(175.075356,0.9836955558);(188.9852207,1.327459569);(193.0859207,11.48958477);(203.0008707,1.999077301);(211.0059561,0.709597207);(211.0964854,4.025765546);(213.0216062,1.083773699);(227.0372563,2.027498365);(229.0165208,0.6745477348);(229.0529063,0.7360788662);(231.0321709,2.312657305);(245.0478209,5.789240864);(255.0321709,5.065534676);(273.0427356,10.4815305);(291.0533002,3.272618814)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(27.02292652,1.983555911);(39.02292652,2.868011128);(41.03857658,6.392912524);(43.05422664,1.264320891);(55.05422664,1.655196377);(59.01275576,1.393976575);(63.02292652,1.021520875);(65.00219107,0.8357713064);(67.01784114,0.8820533396);(67.05422664,0.8980005223);(68.99710569,1.340873196);(73.02840582,1.154567709);(81.0334912,2.131102886);(81.06987671,0.7857441017);(83.01275576,1.062416138);(107.0491413,3.469247648);(117.0334912,1.867701771);(121.0647913,1.719359285);(123.0440559,1.143723997);(131.0491413,4.156285665);(133.0647913,2.964999692);(135.0804414,4.009957686);(145.0647913,2.96174309);(147.0804414,4.107330368);(149.0960915,0.9944306185);(163.075356,0.9957404087);(173.0597059,0.7938451828);(188.9852207,2.455266663);(203.0008707,1.995010916);(227.0372563,1.436204893);(245.0478209,1.381436623)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(59.01385292,1.222411324);(191.0713678,2.125664325);(209.0819325,3.327398275);(245.0489181,8.953540239);(271.0281827,15.80501836);(289.0387473,55.60343768)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(59.01385292,3.026244171);(80.96518847,1.287634819);(96.96010309,1.435911158);(161.0608031,1.359601914);(163.0764532,5.111395756);(165.0921032,4.463586164);(167.0713678,1.789877396);(191.0713678,11.36470774);(203.0349823,1.456300937);(205.0506323,2.139112345);(207.0662824,2.713467332);(209.0819325,17.61346489);(227.0383534,1.184814643);(243.033268,1.235523255);(245.0489181,5.069770907);(271.0281827,9.334437995);(289.0387473,10.47907865)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00328823,4.748794871);(44.99820285,2.394010288);(59.01385292,13.82059416);(64.97027385,1.875937075);(80.96518847,10.13177251);(82.98083854,1.941300357);(84.9964886,2.776984749);(109.029503,0.9198433371);(161.0608031,1.326162439);(163.0764532,6.351191269);(165.0921032,6.211027268);(167.0713678,1.111100155);(179.0713678,1.249781194);(181.0870179,1.01700654);(189.0557177,1.085796229);(191.0713678,14.02322381);(207.0662824,0.8891297133);(209.0819325,4.8316994);(227.0383534,0.9226834266);(243.033268,1.307709759);(271.0281827,1.376072513)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(151.07536,7.62);(193.08592,3.94);(193.08592,3.94);(193.08592,3.94);(193.08592,3.94);(193.08592,3.94);(219.03217,9.43);(219.03217,9.43);(231.03217,59.68);(231.03217,59.68);(231.03217,59.68);(231.03217,59.68);(231.03217,59.68);(231.03217,59.68);(273.04274,32.44);(273.04274,32.44);(273.04274,32.44);(273.04274,32.44);(273.04274,32.44);(291.0533,100.0);(291.0533,100.0);(291.0533,100.0);(291.0533,100.0);(291.0533,100.0);(291.0533,100.0);(291.0533,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(98.97466,15.77);(107.04914,34.96);(107.04914,34.96);(117.03349,14.6);(123.04406,28.71);(123.04406,28.71);(133.02841,18.78);(133.06479,32.72);(133.06479,32.72);(135.04406,34.87);(135.04406,34.87);(135.08044,14.92);(135.08044,14.92);(137.05971,44.33);(137.05971,44.33);(139.07536,16.53);(139.07536,16.53);(147.08044,23.38);(149.05971,33.22);(149.09609,16.86);(151.07536,86.81);(161.05971,33.38);(161.05971,33.38);(163.07536,100.0);(163.07536,100.0);(163.07536,100.0);(165.09101,68.44);(165.09101,68.44);(175.07536,26.57);(175.07536,26.57);(177.09101,20.73);(177.09101,20.73);(191.00087,15.94);(191.00087,15.94);(191.07027,33.81);(191.07027,33.81);(193.08592,94.0);(193.08592,94.0);(193.08592,94.0);(193.08592,94.0);(193.08592,94.0);(209.08084,29.43);(209.08084,29.43);(209.08084,29.43);(211.09649,26.97);(211.09649,26.97);(211.09649,26.97);(229.01652,16.14);(229.01652,16.14);(231.03217,22.89);(231.03217,22.89);(231.03217,22.89);(231.03217,22.89);(231.03217,22.89);(231.03217,22.89);(243.03217,26.8);(243.03217,26.8);(243.03217,26.8);(243.03217,26.8);(245.04782,37.03);(245.04782,37.03);(245.04782,37.03);(245.04782,37.03);(245.04782,37.03);(245.04782,37.03);(273.04274,23.48);(273.04274,23.48);(273.04274,23.48);(273.04274,23.48);(273.04274,23.48);(291.0533,28.32);(291.0533,28.32);(291.0533,28.32);(291.0533,28.32);(291.0533,28.32);(291.0533,28.32);(291.0533,28.32)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(41.03858,23.41);(55.05423,41.79);(80.96409,14.92);(81.06988,14.61);(81.06988,14.61);(82.97974,33.33);(91.05423,20.16);(95.04914,34.21);(107.04914,63.53);(107.04914,63.53);(109.06479,17.82);(109.06479,17.82);(117.03349,25.52);(119.04914,84.5);(119.04914,84.5);(121.06479,20.85);(121.06479,20.85);(121.06479,20.85);(123.08044,13.93);(123.08044,13.93);(131.04914,16.28);(133.06479,37.09);(133.06479,37.09);(137.05971,15.62);(137.05971,15.62);(139.07536,20.31);(139.07536,20.31);(143.04914,30.47);(145.06479,72.1);(147.08044,100.0);(149.09609,20.06);(163.07536,19.07);(163.07536,19.07);(163.07536,19.07);(165.05462,16.51);(165.05462,16.51);(167.07027,23.14);(167.07027,23.14);(169.08592,42.73);(169.08592,42.73);(171.04406,19.98);(171.04406,19.98);(173.05971,18.23);(173.05971,18.23);(177.05462,17.13);(245.04782,24.85);(245.04782,24.85);(245.04782,24.85);(245.04782,24.85);(245.04782,24.85);(245.04782,24.85);(273.04274,18.16);(273.04274,18.16);(273.04274,18.16);(273.04274,18.16);(273.04274,18.16)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(271.02818,16.77);(271.02818,16.77);(289.03875,100.0);(289.03875,100.0);(289.03875,100.0);(289.03875,100.0);(289.03875,100.0);(289.03875,100.0);(289.03875,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(41.00329,14.38);(59.01385,40.24);(80.96519,15.29);(96.9601,58.53);(217.01762,29.19);(217.01762,29.19);(217.01762,29.19);(217.01762,29.19);(217.01762,29.19);(217.01762,29.19);(229.01762,7.92);(229.01762,7.92);(229.01762,7.92);(245.04892,25.08);(245.04892,25.08);(245.04892,25.08);(245.04892,25.08);(245.04892,25.08);(245.04892,25.08);(271.02818,21.84);(271.02818,21.84);(289.03875,100.0);(289.03875,100.0);(289.03875,100.0);(289.03875,100.0);(289.03875,100.0);(289.03875,100.0);(289.03875,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00329,15.74);(49.00837,5.43);(55.01894,5.48);(80.96519,55.33);(81.03459,2.79);(93.03459,3.57);(93.03459,3.57);(95.05024,3.95);(95.05024,3.95);(96.9601,100.0);(107.05024,14.13);(109.0295,3.51);(109.06589,3.98);(109.06589,3.98);(119.01385,3.98);(120.9601,2.82);(123.04515,11.47);(123.04515,11.47);(125.0608,4.11);(135.04515,4.09);(135.04515,4.09);(148.95502,3.76);(172.9914,3.19);(172.9914,3.19);(203.00197,3.91);(203.00197,3.91);(203.00197,3.91);(212.98632,8.23);(212.98632,8.23);(212.98632,8.23);(215.00197,5.92);(215.00197,5.92);(215.00197,5.92);(215.00197,5.92);(215.00197,5.92);(215.00197,5.92);(217.01762,10.83);(217.01762,10.83);(217.01762,10.83);(217.01762,10.83);(217.01762,10.83);(217.01762,10.83);(227.00197,3.68);(227.00197,3.68);(229.01762,3.53);(229.01762,3.53);(229.01762,3.53);(243.03327,2.7);(243.03327,2.7);(243.03327,2.7);(243.03327,2.7);(243.03327,2.7);(245.04892,3.71);(245.04892,3.71);(245.04892,3.71);(245.04892,3.71);(245.04892,3.71);(245.04892,3.71)

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
	5-(3,5-dihydroxyphenyl)pentanoic acid		5-(3,5-dihydroxyphenyl)pentanoic sulfate	human	urine	host metabolism	Not Available	Not Available	Not Available	C₁₁H₁₄O₇S	290.046023965		Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for 5-(3,5-dihydroxyphenyl)pentanoic sulfate