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 20:46:15 UTC |
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Update Date | 2021-09-26 22:50:36 UTC |
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HMDB ID | HMDB0243518 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | (-)-Norephedrine |
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Description | (-)-Norephedrine, also known as triaminic DM or prolamine, belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Based on a literature review a significant number of articles have been published on (-)-Norephedrine. This compound has been identified in human blood as reported by (PMID: 31557052 ). (-)-norephedrine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (-)-Norephedrine 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/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3 |
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Synonyms | Value | Source |
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Triaminic DM | HMDB | Norephedrine | HMDB | Phenylpropanolamine hydrochloride | HMDB | Prolamine | HMDB | Dexatrim | HMDB | Hydrochloride, phenylpropanolamine | HMDB | Propagest | HMDB |
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Chemical Formula | C9H13NO |
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Average Molecular Weight | 151.209 |
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Monoisotopic Molecular Weight | 151.099714043 |
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IUPAC Name | 2-amino-1-phenylpropan-1-ol |
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Traditional Name | dl-norephedrine |
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CAS Registry Number | Not Available |
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SMILES | CC(N)C(O)C1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3 |
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InChI Key | DLNKOYKMWOXYQA-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Phenylpropanes |
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Direct Parent | Phenylpropanes |
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Alternative Parents | |
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Substituents | - Phenylpropane
- Aralkylamine
- 1,2-aminoalcohol
- Secondary alcohol
- Organic nitrogen compound
- Hydrocarbon derivative
- Aromatic alcohol
- Organopnictogen compound
- Primary amine
- Organic oxygen compound
- Organooxygen compound
- Organonitrogen compound
- Primary aliphatic amine
- 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 IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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(-)-Norephedrine,1TMS,isomer #1 | CC(N)C(O[Si](C)(C)C)C1=CC=CC=C1 | 1365.6 | Semi standard non polar | 33892256 | (-)-Norephedrine,1TMS,isomer #1 | CC(N)C(O[Si](C)(C)C)C1=CC=CC=C1 | 1497.1 | Standard non polar | 33892256 | (-)-Norephedrine,1TMS,isomer #1 | CC(N)C(O[Si](C)(C)C)C1=CC=CC=C1 | 1833.1 | Standard polar | 33892256 | (-)-Norephedrine,1TMS,isomer #2 | CC(N[Si](C)(C)C)C(O)C1=CC=CC=C1 | 1430.4 | Semi standard non polar | 33892256 | (-)-Norephedrine,1TMS,isomer #2 | CC(N[Si](C)(C)C)C(O)C1=CC=CC=C1 | 1434.3 | Standard non polar | 33892256 | (-)-Norephedrine,1TMS,isomer #2 | CC(N[Si](C)(C)C)C(O)C1=CC=CC=C1 | 1869.9 | Standard polar | 33892256 | (-)-Norephedrine,2TMS,isomer #1 | CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C1=CC=CC=C1 | 1431.8 | Semi standard non polar | 33892256 | (-)-Norephedrine,2TMS,isomer #1 | CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C1=CC=CC=C1 | 1519.6 | Standard non polar | 33892256 | (-)-Norephedrine,2TMS,isomer #1 | CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C1=CC=CC=C1 | 1698.5 | Standard polar | 33892256 | (-)-Norephedrine,2TMS,isomer #2 | CC(C(O)C1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C | 1607.0 | Semi standard non polar | 33892256 | (-)-Norephedrine,2TMS,isomer #2 | CC(C(O)C1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C | 1655.1 | Standard non polar | 33892256 | (-)-Norephedrine,2TMS,isomer #2 | CC(C(O)C1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C | 1910.2 | Standard polar | 33892256 | (-)-Norephedrine,3TMS,isomer #1 | CC(C(O[Si](C)(C)C)C1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C | 1695.4 | Semi standard non polar | 33892256 | (-)-Norephedrine,3TMS,isomer #1 | CC(C(O[Si](C)(C)C)C1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C | 1653.4 | Standard non polar | 33892256 | (-)-Norephedrine,3TMS,isomer #1 | CC(C(O[Si](C)(C)C)C1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C | 1744.1 | Standard polar | 33892256 | (-)-Norephedrine,1TBDMS,isomer #1 | CC(N)C(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1 | 1595.6 | Semi standard non polar | 33892256 | (-)-Norephedrine,1TBDMS,isomer #1 | CC(N)C(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1 | 1691.9 | Standard non polar | 33892256 | (-)-Norephedrine,1TBDMS,isomer #1 | CC(N)C(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1 | 1988.0 | Standard polar | 33892256 | (-)-Norephedrine,1TBDMS,isomer #2 | CC(N[Si](C)(C)C(C)(C)C)C(O)C1=CC=CC=C1 | 1673.6 | Semi standard non polar | 33892256 | (-)-Norephedrine,1TBDMS,isomer #2 | CC(N[Si](C)(C)C(C)(C)C)C(O)C1=CC=CC=C1 | 1676.2 | Standard non polar | 33892256 | (-)-Norephedrine,1TBDMS,isomer #2 | CC(N[Si](C)(C)C(C)(C)C)C(O)C1=CC=CC=C1 | 2028.3 | Standard polar | 33892256 | (-)-Norephedrine,2TBDMS,isomer #1 | CC(N[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1 | 1884.0 | Semi standard non polar | 33892256 | (-)-Norephedrine,2TBDMS,isomer #1 | CC(N[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1 | 1920.3 | Standard non polar | 33892256 | (-)-Norephedrine,2TBDMS,isomer #1 | CC(N[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1 | 2009.5 | Standard polar | 33892256 | (-)-Norephedrine,2TBDMS,isomer #2 | CC(C(O)C1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2042.8 | Semi standard non polar | 33892256 | (-)-Norephedrine,2TBDMS,isomer #2 | CC(C(O)C1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2066.4 | Standard non polar | 33892256 | (-)-Norephedrine,2TBDMS,isomer #2 | CC(C(O)C1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2123.4 | Standard polar | 33892256 | (-)-Norephedrine,3TBDMS,isomer #1 | CC(C(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2293.6 | Semi standard non polar | 33892256 | (-)-Norephedrine,3TBDMS,isomer #1 | CC(C(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2251.3 | Standard non polar | 33892256 | (-)-Norephedrine,3TBDMS,isomer #1 | CC(C(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2098.1 | 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 - (-)-Norephedrine GC-MS (Non-derivatized) - 70eV, Positive | splash10-052f-9600000000-51d22fac659028f8b2d4 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (-)-Norephedrine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (-)-Norephedrine 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 |
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Experimental LC-MS/MS | LC-MS/MS Spectrum - (-)-Norephedrine 30V, Positive-QTOF | splash10-001i-0900000000-df9f77c51f7a1b074219 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - (-)-Norephedrine 45V, Positive-QTOF | splash10-001i-0900000000-3990a4fc55f9d2e73eea | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - (-)-Norephedrine 90V, Positive-QTOF | splash10-014i-3900000000-102de06f1adf563ed2c8 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - (-)-Norephedrine 75V, Positive-QTOF | splash10-014i-2900000000-44b8a77c3d8c5a5aaf80 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - (-)-Norephedrine 180V, Positive-QTOF | splash10-014l-9200000000-ef0b3527a6061b2881d9 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - (-)-Norephedrine 60V, Positive-QTOF | splash10-014i-0900000000-84d9734743fda2b942ea | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - (-)-Norephedrine 150V, Positive-QTOF | splash10-014l-9400000000-e6e34699e96c9271d1fc | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - (-)-Norephedrine 120V, Positive-QTOF | splash10-014l-8900000000-bbcb812618a2ee308c62 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - (-)-Norephedrine 35V, Negative-QTOF | splash10-000f-9000000000-36845e13dc4ac965df25 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - (-)-Norephedrine 35V, Positive-QTOF | splash10-014i-1900000000-a8d392dcb6605888b053 | 2021-09-20 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-Norephedrine 10V, Positive-QTOF | splash10-001i-0900000000-bd416c91052a9169cf44 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-Norephedrine 20V, Positive-QTOF | splash10-014i-1900000000-72a0c1340e1e43018391 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-Norephedrine 40V, Positive-QTOF | splash10-0006-9200000000-92f5cd8bb5a23727da79 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-Norephedrine 10V, Negative-QTOF | splash10-000x-9600000000-9d8b01ad2c9953ab2939 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-Norephedrine 20V, Negative-QTOF | splash10-00nf-7900000000-85ff14d88d237302bc5d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-Norephedrine 40V, Negative-QTOF | splash10-004i-9000000000-7f166534dabf6f41827e | 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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