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 15:32:33 UTC |
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Update Date | 2021-09-26 23:10:49 UTC |
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HMDB ID | HMDB0255729 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 1,2,3,4,5,6-Hexahydro-6,11-dimethyl-2,6-methano-3-benzazocin-8-ol |
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Description | 1,2,3,4,5,6-Hexahydro-6,11-dimethyl-2,6-methano-3-benzazocin-8-ol, also known as 5,9 alpha-dimethyl-2'-hydroxy-6,7-benzomorphan or normetazocine, belongs to the class of organic compounds known as 2,6-dimethyl-3-benzazocines. These are aromatic compounds containing a 6,7-benzomorphan skeleton, which is substituted by methyl group at the 2- and 6-positions. Based on a literature review very few articles have been published on 1,2,3,4,5,6-Hexahydro-6,11-dimethyl-2,6-methano-3-benzazocin-8-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,2,3,4,5,6-hexahydro-6,11-dimethyl-2,6-methano-3-benzazocin-8-ol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,2,3,4,5,6-Hexahydro-6,11-dimethyl-2,6-methano-3-benzazocin-8-ol 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 | CC1C2CC3=C(C=C(O)C=C3)C1(C)CCN2 InChI=1S/C14H19NO/c1-9-13-7-10-3-4-11(16)8-12(10)14(9,2)5-6-15-13/h3-4,8-9,13,15-16H,5-7H2,1-2H3 |
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Synonyms | Value | Source |
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5,9 alpha-Dimethyl-2'-hydroxy-6,7-benzomorphan | HMDB | Normetazocine | HMDB | Normetazocine citrate, (2R-(2alpha,6alpha,11R*))-(R-(r*,r*)) isomer | HMDB | Normetazocine hydrobromide, (2S-(2alpha,6alpha,11S*))-isomer | HMDB | Normetazocine hydrochloride, (2alpha,6alpha,11R*)-isomer | HMDB | Normetazocine tartrate(+)-(cis(-))-isomer | HMDB | Normetazocine tartrate(-)-(cis(+))-isomer | HMDB | Normetazocine tartrate, (2S-(2alpha,6alpha,11R*))-isomer | HMDB | Normetazocine, (2R-(2alpha,6alpha,11R*))-isomer | HMDB | Normetazocine, (2R-(2alpha,6alpha,11S*))-isomer | HMDB | Normetazocine, (2S-(2alpha,6alpha,11S*))-isomer | HMDB | Normetazocine, (2alpha,6alpha,11R*)-(+-)-isomer | HMDB | Normetazocine, (2alpha,6alpha,11R*)-isomer | HMDB | Normetazocine, (2alpha,6alpha,11S*)-(+-)-isomer | HMDB | Norcyclazocine | MeSH |
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Chemical Formula | C14H19NO |
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Average Molecular Weight | 217.312 |
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Monoisotopic Molecular Weight | 217.146664236 |
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IUPAC Name | 1,13-dimethyl-10-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-4-ol |
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Traditional Name | 1,13-dimethyl-10-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-4-ol |
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CAS Registry Number | Not Available |
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SMILES | CC1C2CC3=C(C=C(O)C=C3)C1(C)CCN2 |
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InChI Identifier | InChI=1S/C14H19NO/c1-9-13-7-10-3-4-11(16)8-12(10)14(9,2)5-6-15-13/h3-4,8-9,13,15-16H,5-7H2,1-2H3 |
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InChI Key | DXESFJJJWBHLJX-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 2,6-dimethyl-3-benzazocines. These are aromatic compounds containing a 6,7-benzomorphan skeleton, which is substituted by methyl group at the 2- and 6-positions. |
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Kingdom | Organic compounds |
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Super Class | Alkaloids and derivatives |
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Class | 6,7-benzomorphans |
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Sub Class | 2,6-dimethyl-3-benzazocines |
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Direct Parent | 2,6-dimethyl-3-benzazocines |
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Alternative Parents | |
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Substituents | - 2,6-dimethyl-3-benzazocine
- 4-hydroxy-6,7-benzomorphan
- Benzazocine
- Tetralin
- 1-hydroxy-2-unsubstituted benzenoid
- Aralkylamine
- Piperidine
- Benzenoid
- Organoheterocyclic compound
- Secondary amine
- Secondary aliphatic amine
- Azacycle
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Amine
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- 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 SectionsPredicted Kovats Retention IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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1,2,3,4,5,6-Hexahydro-6,11-dimethyl-2,6-methano-3-benzazocin-8-ol | CC1C2CC3=C(C=C(O)C=C3)C1(C)CCN2 | 2944.9 | Standard polar | 33892256 | 1,2,3,4,5,6-Hexahydro-6,11-dimethyl-2,6-methano-3-benzazocin-8-ol | CC1C2CC3=C(C=C(O)C=C3)C1(C)CCN2 | 1969.0 | Standard non polar | 33892256 | 1,2,3,4,5,6-Hexahydro-6,11-dimethyl-2,6-methano-3-benzazocin-8-ol | CC1C2CC3=C(C=C(O)C=C3)C1(C)CCN2 | 1982.8 | Semi standard non polar | 33892256 |
DerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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1,2,3,4,5,6-Hexahydro-6,11-dimethyl-2,6-methano-3-benzazocin-8-ol,2TMS,isomer #1 | CC1C2CC3=CC=C(O[Si](C)(C)C)C=C3C1(C)CCN2[Si](C)(C)C | 2036.6 | Semi standard non polar | 33892256 | 1,2,3,4,5,6-Hexahydro-6,11-dimethyl-2,6-methano-3-benzazocin-8-ol,2TMS,isomer #1 | CC1C2CC3=CC=C(O[Si](C)(C)C)C=C3C1(C)CCN2[Si](C)(C)C | 2141.4 | Standard non polar | 33892256 | 1,2,3,4,5,6-Hexahydro-6,11-dimethyl-2,6-methano-3-benzazocin-8-ol,2TMS,isomer #1 | CC1C2CC3=CC=C(O[Si](C)(C)C)C=C3C1(C)CCN2[Si](C)(C)C | 2213.9 | Standard polar | 33892256 | 1,2,3,4,5,6-Hexahydro-6,11-dimethyl-2,6-methano-3-benzazocin-8-ol,2TBDMS,isomer #1 | CC1C2CC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3C1(C)CCN2[Si](C)(C)C(C)(C)C | 2497.2 | Semi standard non polar | 33892256 | 1,2,3,4,5,6-Hexahydro-6,11-dimethyl-2,6-methano-3-benzazocin-8-ol,2TBDMS,isomer #1 | CC1C2CC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3C1(C)CCN2[Si](C)(C)C(C)(C)C | 2648.3 | Standard non polar | 33892256 | 1,2,3,4,5,6-Hexahydro-6,11-dimethyl-2,6-methano-3-benzazocin-8-ol,2TBDMS,isomer #1 | CC1C2CC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3C1(C)CCN2[Si](C)(C)C(C)(C)C | 2497.8 | 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 - 1,2,3,4,5,6-Hexahydro-6,11-dimethyl-2,6-methano-3-benzazocin-8-ol GC-MS (Non-derivatized) - 70eV, Positive | splash10-0uki-0930000000-05808409f680588f92e5 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,2,3,4,5,6-Hexahydro-6,11-dimethyl-2,6-methano-3-benzazocin-8-ol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,2,3,4,5,6-Hexahydro-6,11-dimethyl-2,6-methano-3-benzazocin-8-ol GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,2,3,4,5,6-Hexahydro-6,11-dimethyl-2,6-methano-3-benzazocin-8-ol GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,2,3,4,5,6-Hexahydro-6,11-dimethyl-2,6-methano-3-benzazocin-8-ol GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,2,3,4,5,6-Hexahydro-6,11-dimethyl-2,6-methano-3-benzazocin-8-ol GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-04 | 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 | 1171 |
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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 | 1208 |
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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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