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 23:49:14 UTC |
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Update Date | 2021-09-26 22:56:07 UTC |
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HMDB ID | HMDB0246807 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 4-Methoxy-3-[2-(methylamino)propyl]phenol |
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Description | 4-Methoxy-3-[2-(methylamino)propyl]phenol, also known as 5-HMP, 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-Methoxy-3-[2-(methylamino)propyl]phenol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-methoxy-3-[2-(methylamino)propyl]phenol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Methoxy-3-[2-(methylamino)propyl]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 | CNC(C)CC1=C(OC)C=CC(O)=C1 InChI=1S/C11H17NO2/c1-8(12-2)6-9-7-10(13)4-5-11(9)14-3/h4-5,7-8,12-13H,6H2,1-3H3 |
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Synonyms | |
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Chemical Formula | C11H17NO2 |
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Average Molecular Weight | 195.262 |
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Monoisotopic Molecular Weight | 195.125928791 |
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IUPAC Name | 4-methoxy-3-[2-(methylamino)propyl]phenol |
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Traditional Name | 4-methoxy-3-[2-(methylamino)propyl]phenol |
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CAS Registry Number | Not Available |
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SMILES | CNC(C)CC1=C(OC)C=CC(O)=C1 |
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InChI Identifier | InChI=1S/C11H17NO2/c1-8(12-2)6-9-7-10(13)4-5-11(9)14-3/h4-5,7-8,12-13H,6H2,1-3H3 |
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InChI Key | MJHSFKIGFVIAFL-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 | - Methoxyphenol
- Amphetamine or derivatives
- 4-alkoxyphenol
- Phenylpropane
- Phenoxy compound
- Methoxybenzene
- Phenol ether
- Anisole
- 1-hydroxy-2-unsubstituted benzenoid
- Aralkylamine
- Phenol
- Alkyl aryl ether
- Secondary amine
- Ether
- Secondary aliphatic amine
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- 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 | | Show more...
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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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4-Methoxy-3-[2-(methylamino)propyl]phenol,2TMS,isomer #1 | COC1=CC=C(O[Si](C)(C)C)C=C1CC(C)N(C)[Si](C)(C)C | 1864.3 | Semi standard non polar | 33892256 | 4-Methoxy-3-[2-(methylamino)propyl]phenol,2TMS,isomer #1 | COC1=CC=C(O[Si](C)(C)C)C=C1CC(C)N(C)[Si](C)(C)C | 1906.7 | Standard non polar | 33892256 | 4-Methoxy-3-[2-(methylamino)propyl]phenol,2TMS,isomer #1 | COC1=CC=C(O[Si](C)(C)C)C=C1CC(C)N(C)[Si](C)(C)C | 2024.5 | Standard polar | 33892256 | 4-Methoxy-3-[2-(methylamino)propyl]phenol,2TBDMS,isomer #1 | COC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1CC(C)N(C)[Si](C)(C)C(C)(C)C | 2349.0 | Semi standard non polar | 33892256 | 4-Methoxy-3-[2-(methylamino)propyl]phenol,2TBDMS,isomer #1 | COC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1CC(C)N(C)[Si](C)(C)C(C)(C)C | 2356.7 | Standard non polar | 33892256 | 4-Methoxy-3-[2-(methylamino)propyl]phenol,2TBDMS,isomer #1 | COC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1CC(C)N(C)[Si](C)(C)C(C)(C)C | 2288.0 | Standard polar | 33892256 |
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Spectra |
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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 - 4-Methoxy-3-[2-(methylamino)propyl]phenol GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-9200000000-7e52898f793c043fa451 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Methoxy-3-[2-(methylamino)propyl]phenol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Methoxy-3-[2-(methylamino)propyl]phenol GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Methoxy-3-[2-(methylamino)propyl]phenol GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Methoxy-3-[2-(methylamino)propyl]phenol GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Methoxy-3-[2-(methylamino)propyl]phenol 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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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methoxy-3-[2-(methylamino)propyl]phenol 10V, Positive-QTOF | splash10-00kk-0900000000-28bee8ce1301099a9cc8 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methoxy-3-[2-(methylamino)propyl]phenol 20V, Positive-QTOF | splash10-009b-2900000000-b9e3458665360b27b93e | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methoxy-3-[2-(methylamino)propyl]phenol 40V, Positive-QTOF | splash10-0a4i-9600000000-d592f98d4ec7127e1064 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methoxy-3-[2-(methylamino)propyl]phenol 10V, Negative-QTOF | splash10-0006-0900000000-4cfe826ed63fd4e83438 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methoxy-3-[2-(methylamino)propyl]phenol 20V, Negative-QTOF | splash10-01ql-0900000000-79e20236893689cacf0d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methoxy-3-[2-(methylamino)propyl]phenol 40V, Negative-QTOF | splash10-00yl-6900000000-d312cad2b92a75a16bfd | 2021-10-12 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Blood | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | 155883 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 179091 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]
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