Benzoic acid-4-O-sulfate
Showing entry for Benzoic acid-4-O-sulfate
Identification
- PhytoHub ID
- PHUB001583
- Name
- Benzoic acid-4-O-sulfate
- Systematic Name
- Benzoic acid-4-sulfate
- Synonyms
- 4-Hydroxybenozic acid-4-O-sulfate
- CAS Number
- Not Available
- Average Mass
- 218.18
- Monoisotopic Mass
- 217.988509087
- Chemical Formula
- C7H6O6S
- IUPAC Name
- 4-(sulfooxy)benzoic acid
- InChI Key
- RJTYSXVYCZAUHE-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C7H6O6S/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H,8,9)(H,10,11,12)
- SMILES
OC(=O)C1=CC=C(OS(O)(=O)=O)C=C1
- Structure
Structure for Benzoic acid-4-O-sulfate
Calculated Properties
- Solubility (ALOGPS)
- 2.78e+00 g/l
- LogS (ALOGPS)
- -1.89
- LogP (ALOGPS)
- -0.91
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 3
- Polar Surface Area
- 100.9
- Refractivity
- 45.28690000000001
- Polarizability
- 18.28771356839114
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- -2.5663350291443185
- 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
- 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 |
| Black tea Flavan-3-ols | Polyphenols | Flavonoids | Flavan-3-ols | Show Food Phytochemical |
| Coffee Chlorogenic acids | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Organic sulfuric acids and derivatives
- Super-class
- Organic acids and derivatives
- Sub-class
- Arylsulfates
- Direct Parent Name
- Phenylsulfates
- Alternative Parent Names
- ["Benzoic acids", "Benzoyl derivatives", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Organooxygen compounds", "Phenoxy compounds", "Sulfuric acid monoesters"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Aromatic homomonocyclic compound", "Benzenoid", "Benzoic acid", "Benzoic acid or derivatives", "Benzoyl", "Carboxylic acid", "Carboxylic acid derivative", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenoxy compound", "Phenylsulfate", "Sulfate-ester", "Sulfuric acid ester", "Sulfuric acid monoester"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (23.99945142,1.0645452);(25.00727602,1.784976355);(27.02292522,0.941968975);(44.99710422,0.9300584136);(63.02292522,1.15371157);(65.03857442,1.33730467);(67.98927962,0.8174430499);(80.96408832,2.19408776);(84.02057802,0.9655809512);(91.01783932,1.096877546);(94.04131312,1.543181096);(106.0049288,0.8117994274);(107.0127534,0.9158394047);(108.020578,1.623368027);(109.0284026,1.944766681);(119.9511778,1.264737498);(120.020578,2.173996539);(121.0284026,1.802625997);(122.0362272,1.471586534);(134.9746516,1.067848236);(138.0311413,7.275108218);(158.9746516,1.085566224);(171.9824762,4.092793595);(172.9903008,3.955015053);(173.9981254,3.639077517);(189.9566552,0.9003680299);(199.9773903,5.798173833);(200.9852149,4.125246496);(215.9723044,2.478916195);(216.980129,2.077736659);(217.9879536,7.193914195) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (25.00727602,0.8456463169);(27.02292522,1.187727727);(57.01550142,1.357573317);(59.03115062,1.253192881);(71.03115062,1.486039369);(72.03897522,0.8455042667);(73.04679982,11.78417684);(74.04796012,1.00832766);(74.05462442,1.224599205);(75.02606472,1.099503703);(75.06244902,1.163608825);(80.96408832,1.084361019);(89.04171392,2.416753623);(121.0284026,1.169726339);(171.9824762,1.178159407);(172.9903008,2.575257888);(173.9981254,1.340446954);(175.00595,0.8040076786);(179.0522772,1.356170124);(181.0679264,2.30416081);(195.0471913,2.071404562);(199.9773903,1.101500335);(200.9852149,13.12358987);(201.9882607,1.166360649);(209.0628405,2.253648736);(210.0706651,1.617520113);(216.980129,2.138293129);(217.9879536,1.549710198);(218.9957782,1.307933218);(275.0040036,2.825270837);(290.0274774,1.434653462) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (23.99945142,1.0645452);(25.00727602,1.784976355);(27.02292522,0.941968975);(44.99710422,0.9300584136);(63.02292522,1.15371157);(65.03857442,1.33730467);(67.98927962,0.8174430499);(80.96408832,2.19408776);(84.02057802,0.9655809512);(91.01783932,1.096877546);(94.04131312,1.543181096);(106.0049288,0.8117994274);(107.0127534,0.9158394047);(108.020578,1.623368027);(109.0284026,1.944766681);(119.9511778,1.264737498);(120.020578,2.173996539);(121.0284026,1.802625997);(122.0362272,1.471586534);(134.9746516,1.067848236);(138.0311413,7.275108218);(158.9746516,1.085566224);(171.9824762,4.092793595);(172.9903008,3.955015053);(173.9981254,3.639077517);(189.9566552,0.9003680299);(199.9773903,5.798173833);(200.9852149,4.125246496);(215.9723044,2.478916195);(216.980129,2.077736659);(217.9879536,7.193914195) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (23.99945142,1.0645452);(25.00727602,1.784976355);(27.02292522,0.941968975);(44.99710422,0.9300584136);(63.02292522,1.15371157);(65.03857442,1.33730467);(67.98927962,0.8174430499);(80.96408832,2.19408776);(84.02057802,0.9655809512);(91.01783932,1.096877546);(94.04131312,1.543181096);(106.0049288,0.8117994274);(107.0127534,0.9158394047);(108.020578,1.623368027);(109.0284026,1.944766681);(119.9511778,1.264737498);(120.020578,2.173996539);(121.0284026,1.802625997);(122.0362272,1.471586534);(134.9746516,1.067848236);(138.0311413,7.275108218);(158.9746516,1.085566224);(171.9824762,4.092793595);(172.9903008,3.955015053);(173.9981254,3.639077517);(189.9566552,0.9003680299);(199.9773903,5.798173833);(200.9852149,4.125246496);(215.9723044,2.478916195);(216.980129,2.077736659);(217.9879536,7.193914195) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (93.0336,12.31);(96.959,5.26);(137.0235,87.63);(172.9904,7.65);(216.9801,100.0) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (79.9563,1.64);(93.0337,100.0);(96.9594,2.34);(137.0235,26.77) | |
| LC-MS/MS | LC-ESI-QTOF | Negative | low | View Spectrum | (79.9561,0.00942211);(93.0336,0.12311558);(96.959,0.05259422);(137.0235,0.87625628);(170.883,0.00240515);(172.9904,0.07650754);(216.9801,1.0) | |
| LC-MS/MS | LC-ESI-QTOF | Negative | medium | View Spectrum | (65.0385,0.00439336);(79.9563,0.01637217);(93.0337,1.0);(96.9594,0.02336543);(137.0235,0.26769379) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (80.96409131,0.8068653484);(109.0284058,1.440460268);(172.9903061,14.62341867);(175.0059561,1.833118107);(200.9852207,40.98526347);(218.9957854,35.30882718) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (121.0284058,18.72084196);(139.0389705,9.096848692);(156.9953914,3.682242465);(172.9903061,19.17122313);(200.9852207,28.77962427);(218.9957854,6.623420929) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (49.00727645,2.318543724);(51.02292652,5.63898849);(63.02292652,39.00624959);(65.03857658,5.419238139);(79.01784114,1.902346488);(89.00219107,4.349243329);(91.01784114,6.758562992);(105.0334912,5.264405806);(109.0284058,2.346262816);(172.9903061,5.471182338);(200.9852207,2.857589501) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (77.03967374,0.5629687978);(93.03458836,0.8921121826);(121.029503,1.146472307);(137.0244176,4.203916503);(172.9914032,26.44185669);(216.9812325,65.73256013) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (77.03967374,2.509605986);(93.03458836,18.4493904);(119.0138529,5.113044421);(137.0244176,25.98718106);(172.9914032,25.50006709);(216.9812325,15.70458607) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (67.0189383,4.582836339);(93.03458836,44.22814679);(109.029503,3.307554117);(119.0138529,13.79477778);(137.0244176,16.72197125);(172.9914032,4.011031942) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (200.98522,20.71);(200.98522,20.71);(200.98522,20.71);(200.98522,20.71);(200.98522,20.71);(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 | (121.02841,35.57);(121.02841,35.57);(121.02841,35.57);(121.02841,35.57);(139.03897,25.35);(139.03897,25.35);(139.03897,25.35);(200.98522,100.0);(200.98522,100.0);(200.98522,100.0);(200.98522,100.0);(200.98522,100.0);(218.99579,56.01);(218.99579,56.01);(218.99579,56.01);(218.99579,56.01) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (51.02293,16.07);(53.03858,12.77);(55.01784,8.39);(63.02293,23.03);(79.05423,24.53);(95.01276,10.44);(95.01276,10.44);(97.02841,32.16);(97.02841,32.16);(105.03349,100.0);(121.02841,45.91);(121.02841,45.91);(121.02841,45.91);(121.02841,45.91) | |
| 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) | |
| 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);(216.98123,11.47);(216.98123,11.47);(216.98123,11.47) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (51.02402,100.0);(63.02402,30.25);(93.03459,96.78);(96.9601,85.38);(120.9601,22.91);(146.97575,42.35);(146.97575,42.35);(172.9914,77.41);(172.9914,77.41);(172.9914,77.41);(172.9914,77.41) |
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-4-O-sulfate | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | C7H6O6S | 217.988509087 | Detailed Intervention Studies | |||
| Black tea Flavan-3-ols | Benzoic acid-4-O-sulfate | human | urine | host-gut microbiota co-metabolite | Not Available | Not Available | <1% | C7H6O6S | 217.988509087 | Detailed Intervention Studies | Publications | ||
| Coffee Chlorogenic acids | Benzoic acid-4-O-sulfate | human | urine | host-gut microbiota co-metabolite | Not Available | Not Available | 5-10% | C7H6O6S | 217.988509087 | Detailed Intervention Studies | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value | |||
|---|---|---|---|---|---|---|
| Coffee Chlorogenic acids | Benzoic acid-4-O-sulfate | Microbiota | Effect, clusters | Publications |