Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-06 15:16:49 UTC |
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Update Date | 2022-03-07 02:51:35 UTC |
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HMDB ID | HMDB0014333 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Esmolol |
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Description | Esmolol (trade name Brevibloc) is a cardioselective beta1 receptor blocker with rapid onset, a very short duration of action, and no significant intrinsic sympathomimetic or membrane stabilising activity at therapeutic dosages. Esmolol decreases the force and rate of heart contractions by blocking beta-adrenergic receptors of the sympathetic nervous system, which are found in the heart and other organs of the body. Esmolol prevents the action of two naturally occurring substances: epinephrine and norepinephrine. |
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Structure | COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1 InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3 |
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Synonyms | Value | Source |
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Brevibloc | HMDB | Esmolol hydrochloride | HMDB |
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Chemical Formula | C16H25NO4 |
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Average Molecular Weight | 295.374 |
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Monoisotopic Molecular Weight | 295.178358293 |
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IUPAC Name | methyl 3-(4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)propanoate |
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Traditional Name | esmolol |
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CAS Registry Number | 103598-03-4 |
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SMILES | COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1 |
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InChI Identifier | InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3 |
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InChI Key | AQNDDEOPVVGCPG-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenol ethers |
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Sub Class | Not Available |
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Direct Parent | Phenol ethers |
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Alternative Parents | |
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Substituents | - Phenoxy compound
- Phenol ether
- Alkyl aryl ether
- Fatty acid ester
- Monocyclic benzene moiety
- Fatty acyl
- Methyl ester
- 1,2-aminoalcohol
- Secondary alcohol
- Amino acid or derivatives
- Carboxylic acid ester
- Secondary amine
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Secondary aliphatic amine
- Ether
- Hydrocarbon derivative
- Organopnictogen compound
- Organonitrogen compound
- Organooxygen compound
- Carbonyl group
- Organic oxygen compound
- Organic oxide
- Amine
- Organic nitrogen compound
- Alcohol
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | |
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Role | Not Available |
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Physical Properties |
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State | Solid |
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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 | 0.14 g/L | Not Available | LogP | 1.7 | 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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Esmolol,1TMS,isomer #1 | COC(=O)CCC1=CC=C(OCC(CNC(C)C)O[Si](C)(C)C)C=C1 | 2274.3 | Semi standard non polar | 33892256 | Esmolol,1TMS,isomer #2 | COC(=O)CCC1=CC=C(OCC(O)CN(C(C)C)[Si](C)(C)C)C=C1 | 2404.3 | Semi standard non polar | 33892256 | Esmolol,2TMS,isomer #1 | COC(=O)CCC1=CC=C(OCC(CN(C(C)C)[Si](C)(C)C)O[Si](C)(C)C)C=C1 | 2458.8 | Semi standard non polar | 33892256 | Esmolol,2TMS,isomer #1 | COC(=O)CCC1=CC=C(OCC(CN(C(C)C)[Si](C)(C)C)O[Si](C)(C)C)C=C1 | 2477.4 | Standard non polar | 33892256 | Esmolol,2TMS,isomer #1 | COC(=O)CCC1=CC=C(OCC(CN(C(C)C)[Si](C)(C)C)O[Si](C)(C)C)C=C1 | 2797.9 | Standard polar | 33892256 | Esmolol,1TBDMS,isomer #1 | COC(=O)CCC1=CC=C(OCC(CNC(C)C)O[Si](C)(C)C(C)(C)C)C=C1 | 2508.3 | Semi standard non polar | 33892256 | Esmolol,1TBDMS,isomer #2 | COC(=O)CCC1=CC=C(OCC(O)CN(C(C)C)[Si](C)(C)C(C)(C)C)C=C1 | 2664.1 | Semi standard non polar | 33892256 | Esmolol,2TBDMS,isomer #1 | COC(=O)CCC1=CC=C(OCC(CN(C(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1 | 2921.6 | Semi standard non polar | 33892256 | Esmolol,2TBDMS,isomer #1 | COC(=O)CCC1=CC=C(OCC(CN(C(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1 | 2884.5 | Standard non polar | 33892256 | Esmolol,2TBDMS,isomer #1 | COC(=O)CCC1=CC=C(OCC(CN(C(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1 | 2985.2 | 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 - Esmolol GC-MS (Non-derivatized) - 70eV, Positive | splash10-0fk9-9630000000-d551ff7db097920ee10a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Esmolol GC-MS (1 TMS) - 70eV, Positive | splash10-006x-4912000000-8428bd5b9c71bba4b8e3 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Esmolol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Esmolol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Esmolol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Esmolol GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Esmolol GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Esmolol GC-MS (TBDMS_1_2) - 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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Experimental LC-MS/MS | LC-MS/MS Spectrum - Esmolol , positive-QTOF | splash10-0002-0490000000-55cd388bbf570d69d195 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Esmolol 35V, Positive-QTOF | splash10-0002-2790000000-6706374761e30b94ee80 | 2021-09-20 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Esmolol 10V, Positive-QTOF | splash10-01ot-1190000000-7d08c97e98a5d306d8da | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Esmolol 20V, Positive-QTOF | splash10-00di-8590000000-da4f55d9275617bd6402 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Esmolol 40V, Positive-QTOF | splash10-05fr-9500000000-08aa89fd1914ce6a579d | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Esmolol 10V, Negative-QTOF | splash10-0006-1590000000-c5f36e8382810e69c6aa | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Esmolol 20V, Negative-QTOF | splash10-01r2-1900000000-6a2e2bd7c87493c461a3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Esmolol 40V, Negative-QTOF | splash10-0002-2900000000-fc3c798f1e113b4150cc | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Esmolol 10V, Negative-QTOF | splash10-0006-0390000000-1773723453dc96f5b346 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Esmolol 20V, Negative-QTOF | splash10-02u4-2910000000-c1491f7c9453e0749da0 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Esmolol 40V, Negative-QTOF | splash10-014i-0900000000-01422e7fd5494fac871d | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Esmolol 10V, Positive-QTOF | splash10-01ot-0090000000-bd4de0fe533de344ee51 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Esmolol 20V, Positive-QTOF | splash10-00dj-9560000000-c9cf7efcc6b351e9a679 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Esmolol 40V, Positive-QTOF | splash10-0ab9-9200000000-3eca3647d51aee83826b | 2021-09-24 | Wishart Lab | View Spectrum |
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