Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 22:02:15 UTC |
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Update Date | 2021-09-26 22:53:01 UTC |
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HMDB ID | HMDB0244914 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 2-(2-Amino-1-hydroxyethyl)phenol |
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Description | 2-(2-Amino-1-hydroxyethyl)phenol, also known as 2-octopamine, belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position. Based on a literature review very few articles have been published on 2-(2-Amino-1-hydroxyethyl)phenol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-(2-amino-1-hydroxyethyl)phenol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-(2-Amino-1-hydroxyethyl)phenol 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 | InChI=1S/C8H11NO2/c9-5-8(11)6-3-1-2-4-7(6)10/h1-4,8,10-11H,5,9H2 |
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Synonyms | Value | Source |
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2-Octopamine | HMDB | 2-Octopamine hydrochloride, (R)-isomer | HMDB | 2-Octopamine hydrochloride, (S)-isomer | HMDB | 2-Octopamine, (+-)-isomer | HMDB | alpha-(Aminomethyl)-2-hydroxybenzenemethanol | HMDB | Ortho-octopamine | HMDB |
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Chemical Formula | C8H11NO2 |
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Average Molecular Weight | 153.181 |
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Monoisotopic Molecular Weight | 153.078978598 |
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IUPAC Name | 2-(2-amino-1-hydroxyethyl)phenol |
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Traditional Name | 2-(2-amino-1-hydroxyethyl)phenol |
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CAS Registry Number | Not Available |
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SMILES | NCC(O)C1=CC=CC=C1O |
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InChI Identifier | InChI=1S/C8H11NO2/c9-5-8(11)6-3-1-2-4-7(6)10/h1-4,8,10-11H,5,9H2 |
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InChI Key | NAMWREVXAKBGFY-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenols |
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Sub Class | 1-hydroxy-4-unsubstituted benzenoids |
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Direct Parent | 1-hydroxy-4-unsubstituted benzenoids |
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Alternative Parents | |
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Substituents | - 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Aralkylamine
- Monocyclic benzene moiety
- 1,2-aminoalcohol
- Secondary alcohol
- Organic oxygen compound
- Aromatic alcohol
- Alcohol
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Primary aliphatic amine
- Organic nitrogen compound
- Amine
- Hydrocarbon derivative
- Organopnictogen compound
- 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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2-(2-Amino-1-hydroxyethyl)phenol,3TMS,isomer #1 | C[Si](C)(C)NCC(O[Si](C)(C)C)C1=CC=CC=C1O[Si](C)(C)C | 1634.2 | Semi standard non polar | 33892256 | 2-(2-Amino-1-hydroxyethyl)phenol,3TMS,isomer #1 | C[Si](C)(C)NCC(O[Si](C)(C)C)C1=CC=CC=C1O[Si](C)(C)C | 1745.6 | Standard non polar | 33892256 | 2-(2-Amino-1-hydroxyethyl)phenol,3TMS,isomer #1 | C[Si](C)(C)NCC(O[Si](C)(C)C)C1=CC=CC=C1O[Si](C)(C)C | 1830.9 | Standard polar | 33892256 | 2-(2-Amino-1-hydroxyethyl)phenol,3TMS,isomer #2 | C[Si](C)(C)OC(CN([Si](C)(C)C)[Si](C)(C)C)C1=CC=CC=C1O | 1825.2 | Semi standard non polar | 33892256 | 2-(2-Amino-1-hydroxyethyl)phenol,3TMS,isomer #2 | C[Si](C)(C)OC(CN([Si](C)(C)C)[Si](C)(C)C)C1=CC=CC=C1O | 1883.7 | Standard non polar | 33892256 | 2-(2-Amino-1-hydroxyethyl)phenol,3TMS,isomer #2 | C[Si](C)(C)OC(CN([Si](C)(C)C)[Si](C)(C)C)C1=CC=CC=C1O | 1945.6 | Standard polar | 33892256 | 2-(2-Amino-1-hydroxyethyl)phenol,3TMS,isomer #3 | C[Si](C)(C)OC1=CC=CC=C1C(O)CN([Si](C)(C)C)[Si](C)(C)C | 1861.0 | Semi standard non polar | 33892256 | 2-(2-Amino-1-hydroxyethyl)phenol,3TMS,isomer #3 | C[Si](C)(C)OC1=CC=CC=C1C(O)CN([Si](C)(C)C)[Si](C)(C)C | 1858.5 | Standard non polar | 33892256 | 2-(2-Amino-1-hydroxyethyl)phenol,3TMS,isomer #3 | C[Si](C)(C)OC1=CC=CC=C1C(O)CN([Si](C)(C)C)[Si](C)(C)C | 1951.3 | Standard polar | 33892256 | 2-(2-Amino-1-hydroxyethyl)phenol,4TMS,isomer #1 | C[Si](C)(C)OC1=CC=CC=C1C(CN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C | 1924.9 | Semi standard non polar | 33892256 | 2-(2-Amino-1-hydroxyethyl)phenol,4TMS,isomer #1 | C[Si](C)(C)OC1=CC=CC=C1C(CN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C | 1886.2 | Standard non polar | 33892256 | 2-(2-Amino-1-hydroxyethyl)phenol,4TMS,isomer #1 | C[Si](C)(C)OC1=CC=CC=C1C(CN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C | 1832.7 | Standard polar | 33892256 | 2-(2-Amino-1-hydroxyethyl)phenol,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NCC(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1O[Si](C)(C)C(C)(C)C | 2324.8 | Semi standard non polar | 33892256 | 2-(2-Amino-1-hydroxyethyl)phenol,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NCC(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1O[Si](C)(C)C(C)(C)C | 2346.6 | Standard non polar | 33892256 | 2-(2-Amino-1-hydroxyethyl)phenol,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NCC(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1O[Si](C)(C)C(C)(C)C | 2237.7 | Standard polar | 33892256 | 2-(2-Amino-1-hydroxyethyl)phenol,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC=C1O | 2491.0 | Semi standard non polar | 33892256 | 2-(2-Amino-1-hydroxyethyl)phenol,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC=C1O | 2501.0 | Standard non polar | 33892256 | 2-(2-Amino-1-hydroxyethyl)phenol,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC=C1O | 2273.8 | Standard polar | 33892256 | 2-(2-Amino-1-hydroxyethyl)phenol,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C(O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2545.8 | Semi standard non polar | 33892256 | 2-(2-Amino-1-hydroxyethyl)phenol,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C(O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2480.8 | Standard non polar | 33892256 | 2-(2-Amino-1-hydroxyethyl)phenol,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C(O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2291.3 | Standard polar | 33892256 | 2-(2-Amino-1-hydroxyethyl)phenol,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2764.5 | Semi standard non polar | 33892256 | 2-(2-Amino-1-hydroxyethyl)phenol,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2632.7 | Standard non polar | 33892256 | 2-(2-Amino-1-hydroxyethyl)phenol,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2285.4 | 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 - 2-(2-Amino-1-hydroxyethyl)phenol GC-MS (Non-derivatized) - 70eV, Positive | splash10-001i-9400000000-d5a87929d0280bf68d39 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-(2-Amino-1-hydroxyethyl)phenol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-(2-Amino-1-hydroxyethyl)phenol GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-(2-Amino-1-hydroxyethyl)phenol GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-(2-Amino-1-hydroxyethyl)phenol GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-(2-Amino-1-hydroxyethyl)phenol GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-(2-Amino-1-hydroxyethyl)phenol GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-(2-Amino-1-hydroxyethyl)phenol GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-(2-Amino-1-hydroxyethyl)phenol GC-MS (TMS_2_4) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-(2-Amino-1-hydroxyethyl)phenol GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-(2-Amino-1-hydroxyethyl)phenol GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-(2-Amino-1-hydroxyethyl)phenol GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-(2-Amino-1-hydroxyethyl)phenol GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-(2-Amino-1-hydroxyethyl)phenol GC-MS (TBDMS_2_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-(2-Amino-1-hydroxyethyl)phenol GC-MS (TBDMS_2_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-(2-Amino-1-hydroxyethyl)phenol GC-MS (TBDMS_2_4) - 70eV, Positive | Not Available | 2021-11-03 | 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 - 2-(2-Amino-1-hydroxyethyl)phenol 10V, Positive-QTOF | splash10-0a4r-0900000000-e224b0048d6dcd8c6e9a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(2-Amino-1-hydroxyethyl)phenol 20V, Positive-QTOF | splash10-0aor-0900000000-4a461a49098086891886 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(2-Amino-1-hydroxyethyl)phenol 40V, Positive-QTOF | splash10-066r-8900000000-bb6bb2c8fe73b63adcfc | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(2-Amino-1-hydroxyethyl)phenol 10V, Negative-QTOF | splash10-0fdo-4900000000-4add7dfc11a07d165c3c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(2-Amino-1-hydroxyethyl)phenol 20V, Negative-QTOF | splash10-0a4l-9700000000-a216fb2461e3bf576a10 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(2-Amino-1-hydroxyethyl)phenol 40V, Negative-QTOF | splash10-0006-9000000000-128902f93d05f2e1637c | 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) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum |
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