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 00:16:51 UTC |
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Update Date | 2021-09-26 22:56:52 UTC |
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HMDB ID | HMDB0247272 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 7-Methoxy-1,2,3,4-tetrahydroacridin-9-amine |
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Description | 7-Methoxy-1,2,3,4-tetrahydroacridin-9-amine, also known as TA 03, belongs to the class of organic compounds known as acridines. These are organic compounds containing the acridine moiety, a linear tricyclic heterocycle which consists of two benzene rings joined by a pyridine ring. Based on a literature review a small amount of articles have been published on 7-Methoxy-1,2,3,4-tetrahydroacridin-9-amine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 7-methoxy-1,2,3,4-tetrahydroacridin-9-amine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 7-Methoxy-1,2,3,4-tetrahydroacridin-9-amine 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=CC2=C(C=C1)N=C1CCCCC1=C2N InChI=1S/C14H16N2O/c1-17-9-6-7-13-11(8-9)14(15)10-4-2-3-5-12(10)16-13/h6-8H,2-5H2,1H3,(H2,15,16) |
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Synonyms | Value | Source |
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9-Amino-7-methoxy-1,2,3,4-tetrahydroacridine | HMDB | TA 03 | HMDB | TA-03 | HMDB |
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Chemical Formula | C14H16N2O |
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Average Molecular Weight | 228.295 |
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Monoisotopic Molecular Weight | 228.126263143 |
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IUPAC Name | 7-methoxy-1,2,3,4-tetrahydroacridin-9-amine |
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Traditional Name | 2-methoxy-5,6,7,8-tetrahydroacridin-9-amine |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC2=C(C=C1)N=C1CCCCC1=C2N |
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InChI Identifier | InChI=1S/C14H16N2O/c1-17-9-6-7-13-11(8-9)14(15)10-4-2-3-5-12(10)16-13/h6-8H,2-5H2,1H3,(H2,15,16) |
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InChI Key | APQPVVOYBLOJDY-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as acridines. These are organic compounds containing the acridine moiety, a linear tricyclic heterocycle which consists of two benzene rings joined by a pyridine ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Quinolines and derivatives |
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Sub Class | Benzoquinolines |
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Direct Parent | Acridines |
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Alternative Parents | |
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Substituents | - Acridine
- 4-aminoquinoline
- Aminoquinoline
- Anisole
- Alkyl aryl ether
- Aminopyridine
- Benzenoid
- Pyridine
- Heteroaromatic compound
- Azacycle
- Ether
- Organic nitrogen compound
- Organonitrogen compound
- Organooxygen compound
- Primary amine
- Hydrocarbon derivative
- Organopnictogen compound
- Amine
- Organic oxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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 SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M+H]+ | 156.677 | 30932474 | DeepCCS | [M-H]- | 154.319 | 30932474 | DeepCCS | [M-2H]- | 188.137 | 30932474 | DeepCCS | [M+Na]+ | 163.159 | 30932474 |
Predicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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7-Methoxy-1,2,3,4-tetrahydroacridin-9-amine,1TMS,isomer #1 | COC1=CC=C2N=C3CCCCC3=C(N[Si](C)(C)C)C2=C1 | 2368.7 | Semi standard non polar | 33892256 | 7-Methoxy-1,2,3,4-tetrahydroacridin-9-amine,1TMS,isomer #1 | COC1=CC=C2N=C3CCCCC3=C(N[Si](C)(C)C)C2=C1 | 2190.1 | Standard non polar | 33892256 | 7-Methoxy-1,2,3,4-tetrahydroacridin-9-amine,1TMS,isomer #1 | COC1=CC=C2N=C3CCCCC3=C(N[Si](C)(C)C)C2=C1 | 3156.3 | Standard polar | 33892256 | 7-Methoxy-1,2,3,4-tetrahydroacridin-9-amine,2TMS,isomer #1 | COC1=CC=C2N=C3CCCCC3=C(N([Si](C)(C)C)[Si](C)(C)C)C2=C1 | 2369.0 | Semi standard non polar | 33892256 | 7-Methoxy-1,2,3,4-tetrahydroacridin-9-amine,2TMS,isomer #1 | COC1=CC=C2N=C3CCCCC3=C(N([Si](C)(C)C)[Si](C)(C)C)C2=C1 | 2318.8 | Standard non polar | 33892256 | 7-Methoxy-1,2,3,4-tetrahydroacridin-9-amine,2TMS,isomer #1 | COC1=CC=C2N=C3CCCCC3=C(N([Si](C)(C)C)[Si](C)(C)C)C2=C1 | 2958.8 | Standard polar | 33892256 | 7-Methoxy-1,2,3,4-tetrahydroacridin-9-amine,1TBDMS,isomer #1 | COC1=CC=C2N=C3CCCCC3=C(N[Si](C)(C)C(C)(C)C)C2=C1 | 2609.9 | Semi standard non polar | 33892256 | 7-Methoxy-1,2,3,4-tetrahydroacridin-9-amine,1TBDMS,isomer #1 | COC1=CC=C2N=C3CCCCC3=C(N[Si](C)(C)C(C)(C)C)C2=C1 | 2426.5 | Standard non polar | 33892256 | 7-Methoxy-1,2,3,4-tetrahydroacridin-9-amine,1TBDMS,isomer #1 | COC1=CC=C2N=C3CCCCC3=C(N[Si](C)(C)C(C)(C)C)C2=C1 | 3250.2 | Standard polar | 33892256 | 7-Methoxy-1,2,3,4-tetrahydroacridin-9-amine,2TBDMS,isomer #1 | COC1=CC=C2N=C3CCCCC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1 | 2789.3 | Semi standard non polar | 33892256 | 7-Methoxy-1,2,3,4-tetrahydroacridin-9-amine,2TBDMS,isomer #1 | COC1=CC=C2N=C3CCCCC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1 | 2754.0 | Standard non polar | 33892256 | 7-Methoxy-1,2,3,4-tetrahydroacridin-9-amine,2TBDMS,isomer #1 | COC1=CC=C2N=C3CCCCC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1 | 3101.8 | 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 - 7-Methoxy-1,2,3,4-tetrahydroacridin-9-amine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0ika-0960000000-0a11f0a33ebaeef9b8ca | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-Methoxy-1,2,3,4-tetrahydroacridin-9-amine 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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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Methoxy-1,2,3,4-tetrahydroacridin-9-amine 10V, Positive-QTOF | splash10-004i-0090000000-a54c7e4072d63d162dc1 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Methoxy-1,2,3,4-tetrahydroacridin-9-amine 20V, Positive-QTOF | splash10-004i-0090000000-7ae12632398046c7a5e2 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Methoxy-1,2,3,4-tetrahydroacridin-9-amine 40V, Positive-QTOF | splash10-009t-1920000000-3857be619652ac0c0727 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Methoxy-1,2,3,4-tetrahydroacridin-9-amine 10V, Negative-QTOF | splash10-004i-0090000000-94f465495a5d1b65ea94 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Methoxy-1,2,3,4-tetrahydroacridin-9-amine 20V, Negative-QTOF | splash10-004i-0290000000-0151db8de8928d8b0ffa | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Methoxy-1,2,3,4-tetrahydroacridin-9-amine 40V, Negative-QTOF | splash10-001i-0920000000-74d77aeffd504f6c8ab1 | 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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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 | 106380 |
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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 | 119053 |
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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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