Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2019-07-16 18:00:13 UTC |
---|
Update Date | 2022-03-07 03:18:16 UTC |
---|
HMDB ID | HMDB0240382 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | Protocatechuic acid 4-O-sulfate |
---|
Description | Protocatechuic acid 4-O-sulfate, also known as protocatechuate 4-O-sulphate or 3-hydroxy-sulfonyloxybenzoic acid, belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. Based on a literature review very few articles have been published on Protocatechuic acid 4-O-sulfate. |
---|
Structure | OC(=O)C1=CC(O)=C(OS(O)(=O)=O)C=C1 InChI=1S/C7H6O7S/c8-5-3-4(7(9)10)1-2-6(5)14-15(11,12)13/h1-3,8H,(H,9,10)(H,11,12,13) |
---|
Synonyms | Value | Source |
---|
Protocatechuate 4-O-sulfate | Generator | Protocatechuate 4-O-sulphate | Generator | Protocatechuic acid 4-O-sulfuric acid | Generator | Protocatechuic acid 4-O-sulphuric acid | Generator | 3-Hydroxy-sulfonyloxybenzoic acid | HMDB | 3-HSOB | HMDB | 3-Hydroxy-4-(sulfooxy)benzoic acid | HMDB | Protocatechuic acid sulfate | HMDB | Protocatechuic acid sulphate | HMDB | 3,4-DHBA sulfate | HMDB | 3,4-DHBA sulphate | HMDB |
|
---|
Chemical Formula | C7H6O7S |
---|
Average Molecular Weight | 234.18 |
---|
Monoisotopic Molecular Weight | 233.983423707 |
---|
IUPAC Name | 3-hydroxy-4-(sulfooxy)benzoic acid |
---|
Traditional Name | 3-hydroxy-4-(sulfooxy)benzoic acid |
---|
CAS Registry Number | 76496-12-3 |
---|
SMILES | OC(=O)C1=CC(O)=C(OS(O)(=O)=O)C=C1 |
---|
InChI Identifier | InChI=1S/C7H6O7S/c8-5-3-4(7(9)10)1-2-6(5)14-15(11,12)13/h1-3,8H,(H,9,10)(H,11,12,13) |
---|
InChI Key | NGQYUDIZIPNWJV-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic acids and derivatives |
---|
Class | Organic sulfuric acids and derivatives |
---|
Sub Class | Arylsulfates |
---|
Direct Parent | Phenylsulfates |
---|
Alternative Parents | |
---|
Substituents | - Phenylsulfate
- Hydroxybenzoic acid
- Benzoic acid or derivatives
- Benzoic acid
- Phenoxy compound
- Benzoyl
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Sulfuric acid ester
- Sulfate-ester
- Sulfuric acid monoester
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxygen compound
- Organic oxide
- Aromatic homomonocyclic compound
|
---|
Molecular Framework | Aromatic homomonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
---|
Protocatechuic acid 4-O-sulfate,1TMS,isomer #1 | C[Si](C)(C)OC(=O)C1=CC=C(OS(=O)(=O)O)C(O)=C1 | 2092.1 | Semi standard non polar | 33892256 | Protocatechuic acid 4-O-sulfate,1TMS,isomer #2 | C[Si](C)(C)OC1=CC(C(=O)O)=CC=C1OS(=O)(=O)O | 2120.8 | Semi standard non polar | 33892256 | Protocatechuic acid 4-O-sulfate,1TMS,isomer #3 | C[Si](C)(C)OS(=O)(=O)OC1=CC=C(C(=O)O)C=C1O | 2179.5 | Semi standard non polar | 33892256 | Protocatechuic acid 4-O-sulfate,2TMS,isomer #1 | C[Si](C)(C)OC(=O)C1=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C1 | 2092.2 | Semi standard non polar | 33892256 | Protocatechuic acid 4-O-sulfate,2TMS,isomer #2 | C[Si](C)(C)OC(=O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O)=C1 | 2088.2 | Semi standard non polar | 33892256 | Protocatechuic acid 4-O-sulfate,2TMS,isomer #3 | C[Si](C)(C)OC1=CC(C(=O)O)=CC=C1OS(=O)(=O)O[Si](C)(C)C | 2138.6 | Semi standard non polar | 33892256 | Protocatechuic acid 4-O-sulfate,3TMS,isomer #1 | C[Si](C)(C)OC(=O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C1 | 2154.4 | Semi standard non polar | 33892256 | Protocatechuic acid 4-O-sulfate,3TMS,isomer #1 | C[Si](C)(C)OC(=O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C1 | 2321.2 | Standard non polar | 33892256 | Protocatechuic acid 4-O-sulfate,3TMS,isomer #1 | C[Si](C)(C)OC(=O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C1 | 2667.9 | Standard polar | 33892256 | Protocatechuic acid 4-O-sulfate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(OS(=O)(=O)O)C(O)=C1 | 2388.5 | Semi standard non polar | 33892256 | Protocatechuic acid 4-O-sulfate,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC=C1OS(=O)(=O)O | 2413.6 | Semi standard non polar | 33892256 | Protocatechuic acid 4-O-sulfate,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(C(=O)O)C=C1O | 2444.9 | Semi standard non polar | 33892256 | Protocatechuic acid 4-O-sulfate,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)=C1 | 2610.6 | Semi standard non polar | 33892256 | Protocatechuic acid 4-O-sulfate,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)=C1 | 2633.3 | Semi standard non polar | 33892256 | Protocatechuic acid 4-O-sulfate,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C | 2645.0 | Semi standard non polar | 33892256 | Protocatechuic acid 4-O-sulfate,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1 | 2830.1 | Semi standard non polar | 33892256 | Protocatechuic acid 4-O-sulfate,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1 | 3100.6 | Standard non polar | 33892256 | Protocatechuic acid 4-O-sulfate,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1 | 2908.6 | Standard polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - Protocatechuic acid 4-O-sulfate GC-MS (Non-derivatized) - 70eV, Positive | splash10-0uyi-1930000000-deb2d79f265b4d78fef5 | 2017-07-27 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Protocatechuic acid 4-O-sulfate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Protocatechuic acid 4-O-sulfate 10V, Positive-QTOF | splash10-001i-0390000000-ccabed7b27f365f5acce | 2017-06-28 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Protocatechuic acid 4-O-sulfate 20V, Positive-QTOF | splash10-0a5i-0910000000-db7894fff6e16da697fc | 2017-06-28 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Protocatechuic acid 4-O-sulfate 40V, Positive-QTOF | splash10-0udi-9600000000-eca3a36d6ed818fe4678 | 2017-06-28 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Protocatechuic acid 4-O-sulfate 10V, Negative-QTOF | splash10-001i-0490000000-d91ee7d59a18f565a1cc | 2017-06-28 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Protocatechuic acid 4-O-sulfate 20V, Negative-QTOF | splash10-0pc9-0910000000-52f458406ef93824b774 | 2017-06-28 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Protocatechuic acid 4-O-sulfate 40V, Negative-QTOF | splash10-0a4i-2900000000-cd6ebf2a6acafa9bc032 | 2017-06-28 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Protocatechuic acid 4-O-sulfate 10V, Positive-QTOF | splash10-0159-0090000000-70fd210f71ae39326901 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Protocatechuic acid 4-O-sulfate 20V, Positive-QTOF | splash10-0ap0-0930000000-21b7bd3deabbd872dc8d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Protocatechuic acid 4-O-sulfate 40V, Positive-QTOF | splash10-059j-8900000000-bfc1e338c96f342c2042 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Protocatechuic acid 4-O-sulfate 10V, Negative-QTOF | splash10-001i-0090000000-64544088b0077a7c18b9 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Protocatechuic acid 4-O-sulfate 20V, Negative-QTOF | splash10-000i-0930000000-6970a84c2f09d44c272d | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Protocatechuic acid 4-O-sulfate 40V, Negative-QTOF | splash10-000w-6900000000-bb35c50253bc33d60b5d | 2021-09-25 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
---|
Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
|
---|