PhytoHub: Showing entry for Benzoic acid-3-sulfate

Benzoic acid-3-sulfate

Identification

PhytoHub ID

PHUB002231

Name

Benzoic acid-3-sulfate

Systematic Name

Benzoic acid-3-sulfate

Synonyms

Not Available

CAS Number

Not Available

Average Mass

218.18

Monoisotopic Mass

217.988509087

Chemical Formula

C₇H₆O₆S

IUPAC Name

Not Available

InChI Key

MZYPOJMKJHCOQG-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C7H6O6S/c8-7(9)5-2-1-3-6(4-5)13-14(10,11)12/h1-4H,(H,8,9)(H,10,11,12)

SMILES

OC(=O)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: 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: Benzoic and hippuric acids

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Orange flavanones	Polyphenols	Flavonoids	Flavanones	Show Food Phytochemical
Green tea Flavan-3-ols	Polyphenols	Flavonoids	Flavan-3-ols	Show Food Phytochemical
Black tea Flavan-3-ols	Polyphenols	Flavonoids	Flavan-3-ols	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	(39.02292522,2.585905523);(67.98927962,1.027617274);(80.96408832,2.000530888);(94.00492882,1.521991886);(94.04131312,1.419229194);(95.01275342,0.9663505592);(96.02057802,1.071133086);(97.02840262,0.9671840882);(108.020578,1.115125233);(119.9511778,0.8852314468);(120.020578,2.083686236);(121.0284026,1.559739378);(122.0362272,1.345895822);(138.0311413,6.459574207);(143.9511778,0.8799965495);(144.9590024,1.226100345);(145.966827,1.578694772);(146.9746516,1.592159931);(147.9824762,1.130429164);(148.9903008,1.024971752);(171.9824762,3.791370822);(172.9903008,3.36120284);(173.9981254,3.346495085);(189.9566552,1.422560809);(199.9773903,5.598942963);(200.9852149,3.591100535);(201.9566552,1.176179627);(202.9644798,1.801293191);(215.9723044,2.271241793);(216.980129,1.529336395);(217.9879536,6.247917064)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(57.01550142,1.260925334);(59.03115062,1.126459497);(71.03115062,1.431482234);(72.03897522,0.8128000034);(73.04679982,11.34832461);(74.04796012,0.9710334256);(74.05462442,1.177231479);(75.02606472,0.9608608623);(75.06244902,1.12088912);(80.96408832,1.014370935);(89.04171392,2.328027069);(121.0284026,1.131242809);(165.036628,0.9898047791);(167.0522772,0.7383494172);(171.9824762,1.134905505);(172.9903008,2.384336808);(173.9981254,1.289949424);(195.0471913,1.870514611);(199.9773903,0.8469969834);(200.9852149,12.48928492);(201.9882607,1.109986719);(202.9831151,0.7242577211);(209.0628405,2.239791855);(210.0706651,1.549964206);(216.980129,2.027403731);(217.9879536,1.49132927);(218.9957782,1.259914915);(273.996179,0.9521075655);(275.0040036,3.161057818);(289.0196528,0.7530006051);(290.0274774,1.341807253)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(39.02292522,2.585905523);(67.98927962,1.027617274);(80.96408832,2.000530888);(94.00492882,1.521991886);(94.04131312,1.419229194);(95.01275342,0.9663505592);(96.02057802,1.071133086);(97.02840262,0.9671840882);(108.020578,1.115125233);(119.9511778,0.8852314468);(120.020578,2.083686236);(121.0284026,1.559739378);(122.0362272,1.345895822);(138.0311413,6.459574207);(143.9511778,0.8799965495);(144.9590024,1.226100345);(145.966827,1.578694772);(146.9746516,1.592159931);(147.9824762,1.130429164);(148.9903008,1.024971752);(171.9824762,3.791370822);(172.9903008,3.36120284);(173.9981254,3.346495085);(189.9566552,1.422560809);(199.9773903,5.598942963);(200.9852149,3.591100535);(201.9566552,1.176179627);(202.9644798,1.801293191);(215.9723044,2.271241793);(216.980129,1.529336395);(217.9879536,6.247917064)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(65.0385,1.17);(93.0337,100.0);(137.0232,44.27)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(93.0326,4.51);(137.0223,48.96);(216.9789,100.0)
LC-MS/MS	LC-ESI-QTOF	Negative	medium	View Spectrum	(65.0385,0.011745);(79.9558,0.00279308);(93.0337,1.0);(128.9962,0.00372501);(137.0232,0.44273366)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(80.96409131,0.8007039867);(109.0284058,1.471769029);(172.9903061,14.49560677);(175.0059561,1.805420547);(200.9852207,40.67302797);(218.9957854,34.86554062)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(121.0284058,18.4028477);(139.0389705,8.914070216);(156.9953914,3.546650114);(172.9903061,18.97405598);(200.9852207,28.06503439);(218.9957854,6.402931987)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(39.02292652,3.34582718);(49.00727645,4.707390092);(51.02292652,9.739424734);(63.02292652,30.90256401);(65.03857658,5.670087721);(79.01784114,3.667031578);(105.0334912,6.804198025);(109.0284058,1.681531868);(121.0284058,1.996750261);(146.974656,2.237719756);(172.9903061,6.146978647);(200.9852207,3.504309017)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(77.03967374,0.5632935681);(93.03458836,0.9884562409);(121.029503,1.147713927);(137.0244176,4.591112805);(172.9914032,26.46698604);(216.9812325,65.8272725)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(77.03967374,2.496140063);(93.03458836,20.88871901);(121.029503,1.328374182);(137.0244176,28.17358797);(172.9914032,25.329932);(216.9812325,15.5834545)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(67.0189383,6.287407807);(93.03458836,51.62901599);(95.01385292,2.817787865);(109.029503,3.978704407);(137.0244176,18.94607335);(172.9914032,3.904677191)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(95.04914,30.56);(121.02841,46.52);(121.02841,46.52);(121.02841,46.52);(121.02841,46.52);(139.03897,56.06);(139.03897,56.06);(139.03897,56.06);(139.03897,56.06);(139.03897,56.06);(218.99579,100.0);(218.99579,100.0);(218.99579,100.0);(218.99579,100.0);(218.99579,100.0);(218.99579,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(95.04914,28.32);(121.02841,23.69);(121.02841,23.69);(121.02841,23.69);(121.02841,23.69);(139.03897,32.07);(139.03897,32.07);(139.03897,32.07);(139.03897,32.07);(139.03897,32.07);(156.99539,19.51);(200.98522,100.0);(200.98522,100.0);(200.98522,100.0);(200.98522,100.0);(200.98522,100.0);(200.98522,100.0);(218.99579,44.04);(218.99579,44.04);(218.99579,44.04);(218.99579,44.04);(218.99579,44.04);(218.99579,44.04)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(51.02293,90.82);(53.03858,18.77);(79.05423,24.02);(95.01276,13.91);(95.01276,13.91);(95.04914,24.98);(97.02841,20.15);(97.02841,20.15);(105.03349,100.0);(121.02841,60.41);(121.02841,60.41);(121.02841,60.41);(121.02841,60.41)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(172.9914,100.0);(172.9914,100.0);(172.9914,100.0);(172.9914,100.0);(216.98123,50.69);(216.98123,50.69);(216.98123,50.69);(216.98123,50.69);(216.98123,50.69)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(172.9914,100.0);(172.9914,100.0);(172.9914,100.0);(172.9914,100.0);(216.98123,13.65);(216.98123,13.65);(216.98123,13.65);(216.98123,13.65);(216.98123,13.65)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(51.02402,9.25);(67.01894,17.02);(67.01894,17.02);(93.03459,100.0);(96.9601,16.59);(137.02442,13.93);(137.02442,13.93);(137.02442,13.93);(137.02442,13.93);(137.02442,13.93);(144.9601,8.87);(146.97575,11.71);(146.97575,11.71);(172.9914,30.81);(172.9914,30.81);(172.9914,30.81);(172.9914,30.81)

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	Benzoic acid-3-sulfate	Not Available	Not Available	Not Available	Not Available	Not Available	Not Available	C₇H₆O₆S	217.988509087	Detailed Intervention Studies
Green tea Flavan-3-ols	Benzoic acid-3-sulfate	human	urine	host-gut microbiota co-metabolite	Not Available	Not Available	1-5%	C₇H₆O₆S	217.988509087	Detailed Intervention Studies	Publications
Black tea Flavan-3-ols	Benzoic acid-3-sulfate	human	urine	host-gut microbiota co-metabolite	Not Available	Not Available	<1%	C₇H₆O₆S	217.988509087	Detailed Intervention Studies	Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

Back

Showing entry for Benzoic acid-3-sulfate

Identification

Structure for Benzoic acid-3-sulfate

Calculated Properties

External Links

Taxonomy as Metabolite

Taxonomy of its Food Phytochemical Precursor(s)

Spectra from Phytohub

Food Sources

Food Sources of its Food Phytochemical(s)

Role as Biomarker of intake

Metabolism

Inter-Individual Variations in Metabolism