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 18:27:37 UTC |
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Update Date | 2021-09-26 23:13:52 UTC |
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HMDB ID | HMDB0257468 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Salmefamol |
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Description | 4-(1-hydroxy-2-{[1-(4-methoxyphenyl)propan-2-yl]amino}ethyl)-2-(hydroxymethyl)phenol belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine. Based on a literature review very few articles have been published on 4-(1-hydroxy-2-{[1-(4-methoxyphenyl)propan-2-yl]amino}ethyl)-2-(hydroxymethyl)phenol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Salmefamol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Salmefamol 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 | COC1=CC=C(CC(C)NCC(O)C2=CC(CO)=C(O)C=C2)C=C1 InChI=1S/C19H25NO4/c1-13(9-14-3-6-17(24-2)7-4-14)20-11-19(23)15-5-8-18(22)16(10-15)12-21/h3-8,10,13,19-23H,9,11-12H2,1-2H3 |
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Synonyms | Value | Source |
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1-(4-Hydroxy-3-(hydroxymethyl)phenyl)-2-(4-methoxy-alpha-methylphenethylamino)ethanol | MeSH | Salmefamol, sulfate salt | MeSH |
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Chemical Formula | C19H25NO4 |
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Average Molecular Weight | 331.412 |
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Monoisotopic Molecular Weight | 331.178358289 |
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IUPAC Name | 4-(1-hydroxy-2-{[1-(4-methoxyphenyl)propan-2-yl]amino}ethyl)-2-(hydroxymethyl)phenol |
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Traditional Name | salmefamol |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC=C(CC(C)NCC(O)C2=CC(CO)=C(O)C=C2)C=C1 |
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InChI Identifier | InChI=1S/C19H25NO4/c1-13(9-14-3-6-17(24-2)7-4-14)20-11-19(23)15-5-8-18(22)16(10-15)12-21/h3-8,10,13,19-23H,9,11-12H2,1-2H3 |
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InChI Key | VPMWDFRZSIMDKW-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine. |
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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 | Phenethylamines |
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Direct Parent | Amphetamines and derivatives |
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Alternative Parents | |
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Substituents | - Amphetamine or derivatives
- Phenylpropane
- Phenoxy compound
- Anisole
- Benzyl alcohol
- Phenol ether
- Methoxybenzene
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Aralkylamine
- 1,2-aminoalcohol
- Secondary alcohol
- Ether
- Secondary aliphatic amine
- Secondary amine
- Primary alcohol
- Hydrocarbon derivative
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Alcohol
- Organic nitrogen compound
- Aromatic alcohol
- Amine
- 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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Salmefamol,4TMS,isomer #1 | COC1=CC=C(CC(C)N(CC(O[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C(CO[Si](C)(C)C)=C2)[Si](C)(C)C)C=C1 | 2912.6 | Semi standard non polar | 33892256 | Salmefamol,4TMS,isomer #1 | COC1=CC=C(CC(C)N(CC(O[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C(CO[Si](C)(C)C)=C2)[Si](C)(C)C)C=C1 | 2706.1 | Standard non polar | 33892256 | Salmefamol,4TMS,isomer #1 | COC1=CC=C(CC(C)N(CC(O[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C(CO[Si](C)(C)C)=C2)[Si](C)(C)C)C=C1 | 3144.9 | Standard polar | 33892256 | Salmefamol,4TBDMS,isomer #1 | COC1=CC=C(CC(C)N(CC(O[Si](C)(C)C(C)(C)C)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)C=C1 | 3833.7 | Semi standard non polar | 33892256 | Salmefamol,4TBDMS,isomer #1 | COC1=CC=C(CC(C)N(CC(O[Si](C)(C)C(C)(C)C)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)C=C1 | 3402.7 | Standard non polar | 33892256 | Salmefamol,4TBDMS,isomer #1 | COC1=CC=C(CC(C)N(CC(O[Si](C)(C)C(C)(C)C)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)C=C1 | 3458.8 | 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 - Salmefamol GC-MS (Non-derivatized) - 70eV, Positive | splash10-0zfr-2902000000-7c00f154b9a0d828e273 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Salmefamol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Salmefamol GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Salmefamol GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Salmefamol GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Salmefamol GC-MS (TMS_1_4) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Salmefamol GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Salmefamol GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Salmefamol GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Salmefamol GC-MS (TMS_2_4) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Salmefamol GC-MS (TMS_2_5) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Salmefamol GC-MS (TMS_2_6) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Salmefamol GC-MS (TMS_3_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Salmefamol GC-MS (TMS_3_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Salmefamol GC-MS (TMS_3_3) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Salmefamol GC-MS (TMS_3_4) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Salmefamol GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Salmefamol GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Salmefamol GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Salmefamol GC-MS (TBDMS_1_4) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Salmefamol GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Salmefamol GC-MS (TBDMS_2_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Salmefamol GC-MS (TBDMS_2_3) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Salmefamol GC-MS (TBDMS_2_4) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Salmefamol GC-MS (TBDMS_2_5) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum |
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