Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 09:29:48 UTC |
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Update Date | 2021-09-26 23:04:07 UTC |
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HMDB ID | HMDB0251857 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Epinephrine sulfoconjugate |
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Description | L-Epinephrine (sulfate), also known as epinephrine-3-O-sulfate or epinephrine sulfoconjugate, 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 L-Epinephrine (sulfate). This compound has been identified in human blood as reported by (PMID: 31557052 ). Epinephrine sulfoconjugate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Epinephrine sulfoconjugate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | CNCC(O)C1=CC(O)=C(OS(O)(=O)=O)C=C1 InChI=1S/C9H13NO6S/c1-10-5-8(12)6-2-3-9(7(11)4-6)16-17(13,14)15/h2-4,8,10-12H,5H2,1H3,(H,13,14,15) |
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Synonyms | Value | Source |
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L-Epinephrine (sulfuric acid) | Generator | L-Epinephrine (sulphate) | Generator | L-Epinephrine (sulphuric acid) | Generator | Epinephrine-3-O-sulfate | MeSH | Epinephrine sulfate | MeSH | Epinephrine sulfoconjugate | MeSH | Epinephrine sulfoconjugic acid | Generator | Epinephrine sulphoconjugate | Generator | Epinephrine sulphoconjugic acid | Generator |
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Chemical Formula | C9H13NO6S |
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Average Molecular Weight | 263.26 |
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Monoisotopic Molecular Weight | 263.046358317 |
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IUPAC Name | {2-hydroxy-4-[1-hydroxy-2-(methylamino)ethyl]phenyl}oxidanesulfonic acid |
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Traditional Name | {2-hydroxy-4-[1-hydroxy-2-(methylamino)ethyl]phenyl}oxidanesulfonic acid |
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CAS Registry Number | Not Available |
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SMILES | CNCC(O)C1=CC(O)=C(OS(O)(=O)=O)C=C1 |
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InChI Identifier | InChI=1S/C9H13NO6S/c1-10-5-8(12)6-2-3-9(7(11)4-6)16-17(13,14)15/h2-4,8,10-12H,5H2,1H3,(H,13,14,15) |
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InChI Key | AELFRHHZGTVYGJ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Organic sulfuric acids and derivatives |
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Sub Class | Arylsulfates |
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Direct Parent | Phenylsulfates |
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Alternative Parents | |
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Substituents | - Phenylsulfate
- Phenoxy compound
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Aralkylamine
- Monocyclic benzene moiety
- Benzenoid
- Sulfuric acid ester
- Sulfate-ester
- Sulfuric acid monoester
- 1,2-aminoalcohol
- Secondary alcohol
- Secondary aliphatic amine
- Secondary amine
- Organic nitrogen compound
- Aromatic alcohol
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organic oxide
- Organic oxygen compound
- Amine
- Alcohol
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Epinephrine sulfoconjugate,3TMS,isomer #1 | CNCC(O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C1 | 2200.3 | Semi standard non polar | 33892256 | Epinephrine sulfoconjugate,3TMS,isomer #1 | CNCC(O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C1 | 2454.0 | Standard non polar | 33892256 | Epinephrine sulfoconjugate,3TMS,isomer #1 | CNCC(O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C1 | 2842.8 | Standard polar | 33892256 | Epinephrine sulfoconjugate,3TMS,isomer #2 | CN(CC(O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C | 2364.3 | Semi standard non polar | 33892256 | Epinephrine sulfoconjugate,3TMS,isomer #2 | CN(CC(O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C | 2540.3 | Standard non polar | 33892256 | Epinephrine sulfoconjugate,3TMS,isomer #2 | CN(CC(O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C | 2909.2 | Standard polar | 33892256 | Epinephrine sulfoconjugate,3TMS,isomer #3 | CN(CC(O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C | 2342.0 | Semi standard non polar | 33892256 | Epinephrine sulfoconjugate,3TMS,isomer #3 | CN(CC(O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C | 2593.3 | Standard non polar | 33892256 | Epinephrine sulfoconjugate,3TMS,isomer #3 | CN(CC(O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C | 2962.8 | Standard polar | 33892256 | Epinephrine sulfoconjugate,3TMS,isomer #4 | CN(CC(O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C | 2402.6 | Semi standard non polar | 33892256 | Epinephrine sulfoconjugate,3TMS,isomer #4 | CN(CC(O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C | 2591.6 | Standard non polar | 33892256 | Epinephrine sulfoconjugate,3TMS,isomer #4 | CN(CC(O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C | 3037.2 | Standard polar | 33892256 | Epinephrine sulfoconjugate,4TMS,isomer #1 | CN(CC(O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C | 2367.9 | Semi standard non polar | 33892256 | Epinephrine sulfoconjugate,4TMS,isomer #1 | CN(CC(O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C | 2644.0 | Standard non polar | 33892256 | Epinephrine sulfoconjugate,4TMS,isomer #1 | CN(CC(O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C | 2774.5 | Standard polar | 33892256 | Epinephrine sulfoconjugate,3TBDMS,isomer #1 | CNCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1 | 2876.1 | Semi standard non polar | 33892256 | Epinephrine sulfoconjugate,3TBDMS,isomer #1 | CNCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1 | 3226.1 | Standard non polar | 33892256 | Epinephrine sulfoconjugate,3TBDMS,isomer #1 | CNCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1 | 3042.0 | Standard polar | 33892256 | Epinephrine sulfoconjugate,3TBDMS,isomer #2 | CN(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C | 3090.6 | Semi standard non polar | 33892256 | Epinephrine sulfoconjugate,3TBDMS,isomer #2 | CN(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C | 3309.3 | Standard non polar | 33892256 | Epinephrine sulfoconjugate,3TBDMS,isomer #2 | CN(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C | 3137.1 | Standard polar | 33892256 | Epinephrine sulfoconjugate,3TBDMS,isomer #3 | CN(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)=C1)[Si](C)(C)C(C)(C)C | 3061.7 | Semi standard non polar | 33892256 | Epinephrine sulfoconjugate,3TBDMS,isomer #3 | CN(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)=C1)[Si](C)(C)C(C)(C)C | 3377.5 | Standard non polar | 33892256 | Epinephrine sulfoconjugate,3TBDMS,isomer #3 | CN(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)=C1)[Si](C)(C)C(C)(C)C | 3162.8 | Standard polar | 33892256 | Epinephrine sulfoconjugate,3TBDMS,isomer #4 | CN(CC(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)[Si](C)(C)C(C)(C)C | 3105.5 | Semi standard non polar | 33892256 | Epinephrine sulfoconjugate,3TBDMS,isomer #4 | CN(CC(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)[Si](C)(C)C(C)(C)C | 3347.4 | Standard non polar | 33892256 | Epinephrine sulfoconjugate,3TBDMS,isomer #4 | CN(CC(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)[Si](C)(C)C(C)(C)C | 3246.4 | Standard polar | 33892256 | Epinephrine sulfoconjugate,4TBDMS,isomer #1 | CN(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C | 3281.4 | Semi standard non polar | 33892256 | Epinephrine sulfoconjugate,4TBDMS,isomer #1 | CN(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C | 3636.4 | Standard non polar | 33892256 | Epinephrine sulfoconjugate,4TBDMS,isomer #1 | CN(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C | 3063.9 | Standard polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Epinephrine sulfoconjugate GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9220000000-2ece4d03b2567c81287b | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Epinephrine sulfoconjugate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Epinephrine sulfoconjugate GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Epinephrine sulfoconjugate GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Epinephrine sulfoconjugate GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Epinephrine sulfoconjugate GC-MS (TMS_1_4) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Epinephrine sulfoconjugate GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Epinephrine sulfoconjugate GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Epinephrine sulfoconjugate GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Epinephrine sulfoconjugate GC-MS (TMS_2_4) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Epinephrine sulfoconjugate GC-MS (TMS_2_5) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Epinephrine sulfoconjugate GC-MS (TMS_2_6) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Epinephrine sulfoconjugate GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Epinephrine sulfoconjugate GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Epinephrine sulfoconjugate GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Epinephrine sulfoconjugate GC-MS (TBDMS_1_4) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Epinephrine sulfoconjugate GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Epinephrine sulfoconjugate GC-MS (TBDMS_2_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Epinephrine sulfoconjugate GC-MS (TBDMS_2_3) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Epinephrine sulfoconjugate GC-MS (TBDMS_2_4) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Epinephrine sulfoconjugate GC-MS (TBDMS_2_5) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Epinephrine sulfoconjugate GC-MS (TBDMS_2_6) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Epinephrine sulfoconjugate 10V, Positive-QTOF | splash10-00kb-0390000000-893a0d25871ffe945f6c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Epinephrine sulfoconjugate 20V, Positive-QTOF | splash10-02t9-0950000000-7e6cb13e33b943cc78b1 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Epinephrine sulfoconjugate 40V, Positive-QTOF | splash10-0002-2900000000-99b26eca74d6f3adb02a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Epinephrine sulfoconjugate 10V, Negative-QTOF | splash10-03di-0090000000-1726b56c3cfad8e33ad9 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Epinephrine sulfoconjugate 20V, Negative-QTOF | splash10-014i-0090000000-31c25ad902fcf76c14d5 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Epinephrine sulfoconjugate 40V, Negative-QTOF | splash10-0002-9010000000-25018baf880f639e3f1b | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum |
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