Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2007-05-23 05:50:59 UTC |
---|
Update Date | 2020-11-09 23:17:58 UTC |
---|
HMDB ID | HMDB0006409 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | Tyramine-O-sulfate |
---|
Description | Tyramine-O-sulfate, also known as tyramine sulphate, belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. Tyramine-O-sulfate is a drug. Tyramine-O-sulfate has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make tyramine-O-sulfate a potential biomarker for the consumption of these foods. Tyramine-O-sulfate is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Tyramine-O-sulfate. |
---|
Structure | NCCC1=CC=C(OS(O)(=O)=O)C=C1 InChI=1S/C8H11NO4S/c9-6-5-7-1-3-8(4-2-7)13-14(10,11)12/h1-4H,5-6,9H2,(H,10,11,12) |
---|
Synonyms | Value | Source |
---|
[4-(2-Aminoethyl)phenyl]oxidanesulfonic acid | ChEBI | Tyramine O-sulfate | ChEBI | Tyramine O-sulphate | ChEBI | Tyramine sulphate | ChEBI | [4-(2-Aminoethyl)phenyl]oxidanesulfonate | Generator | [4-(2-Aminoethyl)phenyl]oxidanesulphonate | Generator | [4-(2-Aminoethyl)phenyl]oxidanesulphonic acid | Generator | Tyramine O-sulfuric acid | Generator | Tyramine O-sulphuric acid | Generator | Tyramine sulfate | Generator | Tyramine sulfuric acid | Generator | Tyramine sulphuric acid | Generator | Tyramine-O-sulfuric acid | Generator | Tyramine-O-sulphate | Generator | Tyramine-O-sulphuric acid | Generator | 4-(2-Aminoethyl)-phenol(hydrogen sulfate) | HMDB | 4-(2-Aminoethyl)-phenol(hydrogen sulphate) | HMDB |
|
---|
Chemical Formula | C8H11NO4S |
---|
Average Molecular Weight | 217.242 |
---|
Monoisotopic Molecular Weight | 217.040878535 |
---|
IUPAC Name | [4-(2-aminoethyl)phenyl]oxidanesulfonic acid |
---|
Traditional Name | tyramine O-sulfate |
---|
CAS Registry Number | 30223-92-8 |
---|
SMILES | NCCC1=CC=C(OS(O)(=O)=O)C=C1 |
---|
InChI Identifier | InChI=1S/C8H11NO4S/c9-6-5-7-1-3-8(4-2-7)13-14(10,11)12/h1-4H,5-6,9H2,(H,10,11,12) |
---|
InChI Key | DYDUXGMDSXJQFT-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
- Phenethylamine
- Phenoxy compound
- 2-arylethylamine
- Aralkylamine
- Monocyclic benzene moiety
- Sulfuric acid monoester
- Sulfate-ester
- Sulfuric acid ester
- Benzenoid
- Amine
- Primary amine
- Organic oxygen compound
- Organic nitrogen compound
- Organooxygen compound
- Primary aliphatic amine
- Organonitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- 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 | Solid |
---|
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 |
---|
Tyramine-O-sulfate,1TMS,isomer #1 | C[Si](C)(C)OS(=O)(=O)OC1=CC=C(CCN)C=C1 | 1962.0 | Semi standard non polar | 33892256 | Tyramine-O-sulfate,1TMS,isomer #1 | C[Si](C)(C)OS(=O)(=O)OC1=CC=C(CCN)C=C1 | 1992.1 | Standard non polar | 33892256 | Tyramine-O-sulfate,1TMS,isomer #1 | C[Si](C)(C)OS(=O)(=O)OC1=CC=C(CCN)C=C1 | 3026.7 | Standard polar | 33892256 | Tyramine-O-sulfate,1TMS,isomer #2 | C[Si](C)(C)NCCC1=CC=C(OS(=O)(=O)O)C=C1 | 2084.3 | Semi standard non polar | 33892256 | Tyramine-O-sulfate,1TMS,isomer #2 | C[Si](C)(C)NCCC1=CC=C(OS(=O)(=O)O)C=C1 | 2032.9 | Standard non polar | 33892256 | Tyramine-O-sulfate,1TMS,isomer #2 | C[Si](C)(C)NCCC1=CC=C(OS(=O)(=O)O)C=C1 | 3005.3 | Standard polar | 33892256 | Tyramine-O-sulfate,2TMS,isomer #1 | C[Si](C)(C)NCCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1 | 2093.9 | Semi standard non polar | 33892256 | Tyramine-O-sulfate,2TMS,isomer #1 | C[Si](C)(C)NCCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1 | 2169.8 | Standard non polar | 33892256 | Tyramine-O-sulfate,2TMS,isomer #1 | C[Si](C)(C)NCCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1 | 2734.0 | Standard polar | 33892256 | Tyramine-O-sulfate,2TMS,isomer #2 | C[Si](C)(C)N(CCC1=CC=C(OS(=O)(=O)O)C=C1)[Si](C)(C)C | 2258.4 | Semi standard non polar | 33892256 | Tyramine-O-sulfate,2TMS,isomer #2 | C[Si](C)(C)N(CCC1=CC=C(OS(=O)(=O)O)C=C1)[Si](C)(C)C | 2270.7 | Standard non polar | 33892256 | Tyramine-O-sulfate,2TMS,isomer #2 | C[Si](C)(C)N(CCC1=CC=C(OS(=O)(=O)O)C=C1)[Si](C)(C)C | 2883.7 | Standard polar | 33892256 | Tyramine-O-sulfate,3TMS,isomer #1 | C[Si](C)(C)OS(=O)(=O)OC1=CC=C(CCN([Si](C)(C)C)[Si](C)(C)C)C=C1 | 2226.4 | Semi standard non polar | 33892256 | Tyramine-O-sulfate,3TMS,isomer #1 | C[Si](C)(C)OS(=O)(=O)OC1=CC=C(CCN([Si](C)(C)C)[Si](C)(C)C)C=C1 | 2392.5 | Standard non polar | 33892256 | Tyramine-O-sulfate,3TMS,isomer #1 | C[Si](C)(C)OS(=O)(=O)OC1=CC=C(CCN([Si](C)(C)C)[Si](C)(C)C)C=C1 | 2677.1 | Standard polar | 33892256 | Tyramine-O-sulfate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(CCN)C=C1 | 2206.6 | Semi standard non polar | 33892256 | Tyramine-O-sulfate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(CCN)C=C1 | 2265.1 | Standard non polar | 33892256 | Tyramine-O-sulfate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(CCN)C=C1 | 3050.3 | Standard polar | 33892256 | Tyramine-O-sulfate,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NCCC1=CC=C(OS(=O)(=O)O)C=C1 | 2359.1 | Semi standard non polar | 33892256 | Tyramine-O-sulfate,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NCCC1=CC=C(OS(=O)(=O)O)C=C1 | 2270.5 | Standard non polar | 33892256 | Tyramine-O-sulfate,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NCCC1=CC=C(OS(=O)(=O)O)C=C1 | 3059.9 | Standard polar | 33892256 | Tyramine-O-sulfate,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NCCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1 | 2583.5 | Semi standard non polar | 33892256 | Tyramine-O-sulfate,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NCCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1 | 2657.7 | Standard non polar | 33892256 | Tyramine-O-sulfate,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NCCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1 | 2841.6 | Standard polar | 33892256 | Tyramine-O-sulfate,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(CCC1=CC=C(OS(=O)(=O)O)C=C1)[Si](C)(C)C(C)(C)C | 2741.9 | Semi standard non polar | 33892256 | Tyramine-O-sulfate,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(CCC1=CC=C(OS(=O)(=O)O)C=C1)[Si](C)(C)C(C)(C)C | 2708.1 | Standard non polar | 33892256 | Tyramine-O-sulfate,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(CCC1=CC=C(OS(=O)(=O)O)C=C1)[Si](C)(C)C(C)(C)C | 2934.6 | Standard polar | 33892256 | Tyramine-O-sulfate,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1 | 2961.6 | Semi standard non polar | 33892256 | Tyramine-O-sulfate,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1 | 3070.9 | Standard non polar | 33892256 | Tyramine-O-sulfate,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1 | 2844.0 | Standard polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - Tyramine-O-sulfate GC-MS (Non-derivatized) - 70eV, Positive | splash10-001i-8910000000-0508da81ac2d53818813 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Tyramine-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 - Tyramine-O-sulfate 10V, Positive-QTOF | splash10-0uxr-0090000000-f0b3004245cbe1fca7e4 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tyramine-O-sulfate 20V, Positive-QTOF | splash10-0ul0-0940000000-aa333168099546e9dde4 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tyramine-O-sulfate 40V, Positive-QTOF | splash10-0w2c-9500000000-3f927cf16f36c3f8bfde | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tyramine-O-sulfate 10V, Negative-QTOF | splash10-014i-0190000000-fd94c0123564db9751ca | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tyramine-O-sulfate 20V, Negative-QTOF | splash10-000i-0920000000-9a06309bb36aaaf77517 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tyramine-O-sulfate 40V, Negative-QTOF | splash10-067r-5900000000-918547482e42668f27df | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tyramine-O-sulfate 10V, Positive-QTOF | splash10-0gb9-0090000000-c337b2b144edeb2efb5f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tyramine-O-sulfate 20V, Positive-QTOF | splash10-0v4i-1980000000-8c0134b16c6d56b004f5 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tyramine-O-sulfate 40V, Positive-QTOF | splash10-0gbc-9800000000-97c985686055a7e9b22d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tyramine-O-sulfate 10V, Negative-QTOF | splash10-014i-0090000000-12b8b9d284825716ef7d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tyramine-O-sulfate 20V, Negative-QTOF | splash10-0002-9030000000-7d1a090b30a5584ca865 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tyramine-O-sulfate 40V, Negative-QTOF | splash10-000t-9000000000-d23271dea5bd20abb595 | 2021-09-22 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
---|
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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 | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
|
---|