PhytoHub: Showing entry for 2-methoxy-benzene-1-sulfate

2-methoxy-benzene-1-sulfate

Identification

PhytoHub ID

PHUB002194

Name

2-methoxy-benzene-1-sulfate

Systematic Name

2-methoxy-benzene-1-sulfate

Synonyms

Not Available

CAS Number

Not Available

Average Mass

204.2

Monoisotopic Mass

204.009244532

Chemical Formula

C₇H₈O₅S

IUPAC Name

(2-methoxyphenyl)oxidanesulfonic acid

InChI Key

AQTYXAPIHMXAAV-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C7H8O5S/c1-11-6-4-2-3-5-7(6)12-13(8,9)10/h2-5H,1H3,(H,8,9,10)

SMILES

COC1=C(OS(O)(=O)=O)C=CC=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): Not Available
LogS (ALOGPS): Not Available
LogP (ALOGPS): Not Available
Hydrogen Acceptors: 4
Hydrogen Donors: 1
Rotatable Bond Count: 3
Polar Surface Area: 72.83
Refractivity: 44.493900000000004
Polarizability: 17.715115622061557
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -4.9176657354695115
pKa (strongest acidic): -2.2794163475347817
Number of Rings: 1
Rule of Five: Yes
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
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	(39.02292522,1.603592588);(49.00727602,1.251293284);(51.02292522,1.11834099);(53.03857442,2.325582766);(78.01001472,0.8820289292);(79.01783932,2.250706814);(80.02566392,1.284177531);(80.96408832,1.924303546);(81.03348852,1.055541351);(93.03348852,1.214134467);(94.04131312,2.149246997);(95.04913772,3.595872321);(106.0413131,0.8987646366);(108.0569623,1.034023512);(109.0284026,1.397150571);(122.0362272,2.24300727);(123.0440518,3.636418858);(124.0518764,6.309297906);(144.9590024,0.8525041384);(157.966827,0.8898137785);(158.9746516,1.824350275);(159.9824762,1.55413085);(160.9903008,4.679509903);(171.9824762,1.093395564);(172.9903008,1.172676326);(173.9981254,1.497789429);(187.00595,1.525776928);(187.9773903,1.318266313);(188.9852149,2.109948103);(203.0008641,1.447846863);(204.0086887,6.437809346)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(39.02292522,2.517067037);(49.00727602,1.379164861);(50.01510062,0.9434930982);(51.02292522,1.137845376);(52.03074982,0.9588123637);(53.03857442,2.485606418);(78.01001472,0.9205386723);(79.01783932,2.153888246);(80.02566392,1.28397473);(80.96408832,1.902691585);(81.03348852,0.9411453386);(93.03348852,1.192387602);(94.04131312,2.11750585);(95.04913772,3.522212047);(106.0413131,0.8886705607);(108.0569623,1.022410337);(109.0284026,1.371121983);(122.0362272,2.21737242);(123.0440518,3.527690157);(124.0518764,6.086847518);(158.9746516,1.810292036);(159.9824762,1.534988292);(160.9903008,4.641398766);(171.9824762,1.081115578);(172.9903008,1.159505932);(173.9981254,1.48032456);(187.00595,1.457365042);(187.9773903,1.302894761);(188.9852149,2.099907571);(203.0008641,1.431586014);(204.0086887,6.3190223)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(79.9562,8.75);(108.0206,100.0);(123.0442,14.76)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(79.9561,5.0);(108.0207,6.22);(123.0445,30.2);(203.001,100.0)
LC-MS/MS	LC-ESI-QTOF	Negative	low	View Spectrum	(79.9561,0.05002255);(108.0207,0.06220117);(123.0445,0.30202977);(187.9772,0.00507442);(203.001,1.0);(203.0772,0.01275147);(203.1182,0.00594046)
LC-MS/MS	LC-ESI-QTOF	Negative	medium	View Spectrum	(79.9562,0.08751109);(80.0259,0.00261757);(108.0206,1.0);(123.0442,0.14760426)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(80.96409131,1.371722843);(95.04914126,2.317609688);(107.0491413,3.824394139);(172.9903061,1.367064549);(187.0059561,12.58132816);(205.0165208,70.42554607)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(80.96409131,5.249399653);(107.0491413,11.70708196);(109.0284058,2.909882866);(123.0440559,3.389464813);(125.0597059,22.67247592);(187.0059561,20.84687793);(205.0165208,14.31203894)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(15.02292652,1.184758987);(39.02292652,6.155690955);(49.00727645,10.84893629);(51.02292652,16.09816854);(53.03857658,9.663472344);(55.01784114,1.571022669);(55.05422664,2.885508839);(63.02292652,10.32059068);(65.03857658,7.305535498);(79.01784114,2.226946453);(80.96409131,2.754280138);(81.0334912,1.590380076);(95.04914126,2.178032334);(98.974656,2.156361513);(107.0491413,4.155557973)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(80.96518847,1.144887763);(93.03458836,0.6397899661);(96.96010309,1.523586521);(107.0502384,0.5535101841);(123.045153,5.787370739);(203.0019679,87.82029206)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(93.03458836,3.107272564);(96.96010309,3.101152955);(107.0138529,17.88467025);(107.0502384,2.203719848);(123.045153,34.99750056);(203.0019679,22.60827459)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(63.02402368,2.925860183);(79.0189383,6.610771646);(80.96518847,15.97574248);(93.03458836,6.31640339);(96.96010309,2.786771029);(107.0138529,34.68103335);(123.045153,7.995402689);(158.9757532,3.306021386)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(123.04406,28.24);(123.04406,28.24);(123.04406,28.24);(123.04406,28.24);(123.04406,28.24);(123.04406,28.24);(123.04406,28.24);(125.05971,89.87);(125.05971,89.87);(125.05971,89.87);(125.05971,89.87);(125.05971,89.87);(125.05971,89.87);(125.05971,89.87);(187.00596,16.88);(205.01652,100.0);(205.01652,100.0);(205.01652,100.0);(205.01652,100.0);(205.01652,100.0);(205.01652,100.0);(205.01652,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(55.05423,9.85);(80.96409,9.59);(81.03349,15.44);(81.03349,15.44);(81.03349,15.44);(93.03349,26.39);(95.04914,11.67);(95.04914,11.67);(97.06479,33.7);(97.06479,33.7);(98.97466,12.65);(109.02841,57.06);(109.02841,57.06);(123.04406,38.9);(123.04406,38.9);(123.04406,38.9);(123.04406,38.9);(123.04406,38.9);(123.04406,38.9);(123.04406,38.9);(125.05971,100.0);(125.05971,100.0);(125.05971,100.0);(125.05971,100.0);(125.05971,100.0);(125.05971,100.0);(125.05971,100.0);(205.01652,9.44);(205.01652,9.44);(205.01652,9.44);(205.01652,9.44);(205.01652,9.44);(205.01652,9.44);(205.01652,9.44)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(39.02293,14.04);(41.03858,13.35);(51.02293,22.14);(53.03858,28.65);(63.02293,12.37);(65.03858,22.0);(81.03349,11.72);(81.03349,11.72);(81.03349,11.72);(95.04914,13.75);(95.04914,13.75);(107.04914,39.32);(107.04914,39.32);(107.04914,39.32);(107.04914,39.32);(109.02841,50.85);(109.02841,50.85);(123.04406,100.0);(123.04406,100.0);(123.04406,100.0);(123.04406,100.0);(123.04406,100.0);(123.04406,100.0);(123.04406,100.0)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(203.00197,100.0);(203.00197,100.0);(203.00197,100.0);(203.00197,100.0);(203.00197,100.0);(203.00197,100.0);(203.00197,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(80.96519,28.43);(96.9601,100.0);(172.9914,33.3);(172.9914,33.3);(172.9914,33.3);(203.00197,27.57);(203.00197,27.57);(203.00197,27.57);(203.00197,27.57);(203.00197,27.57);(203.00197,27.57);(203.00197,27.57)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(80.96519,26.92);(96.9601,100.0);(172.9914,7.47);(172.9914,7.47);(172.9914,7.47)

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
	Black tea Flavan-3-ols		2-methoxy-benzene-1-sulfate	human	plasma	gut microbiota metabolite	8h-12h	Not Available	Not Available	C₇H₈O₅S	204.009244532	Detailed Intervention Studies	Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for 2-methoxy-benzene-1-sulfate