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 15:33:38 UTC |
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Update Date | 2021-09-26 23:10:51 UTC |
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HMDB ID | HMDB0255744 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 3-Hydroxymorphinan |
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Description | 3-Hydroxymorphinan, also known as norlevorphanol, belongs to the class of organic compounds known as morphinans. These are polycyclic compounds with a four-ring skeleton with three condensed six-member rings forming a partially hydrogenated phenanthrene moiety, one of which is aromatic while the two others are alicyclic. Based on a literature review a significant number of articles have been published on 3-Hydroxymorphinan. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-hydroxymorphinan is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Hydroxymorphinan 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 | OC1=CC2=C(CC3NCCC22CCCCC32)C=C1 InChI=1S/C16H21NO/c18-12-5-4-11-9-15-13-3-1-2-6-16(13,7-8-17-15)14(11)10-12/h4-5,10,13,15,17-18H,1-3,6-9H2 |
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Synonyms | Value | Source |
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Norlevorphanol hydrobromide | HMDB | Norlevorphanol, 9alpha,13alpha,14alpha-isomer | HMDB | Norlevorphanol | MeSH |
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Chemical Formula | C16H21NO |
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Average Molecular Weight | 243.35 |
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Monoisotopic Molecular Weight | 243.1623143 |
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IUPAC Name | 17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2,4,6-trien-4-ol |
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Traditional Name | 17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2,4,6-trien-4-ol |
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CAS Registry Number | Not Available |
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SMILES | OC1=CC2=C(CC3NCCC22CCCCC32)C=C1 |
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InChI Identifier | InChI=1S/C16H21NO/c18-12-5-4-11-9-15-13-3-1-2-6-16(13,7-8-17-15)14(11)10-12/h4-5,10,13,15,17-18H,1-3,6-9H2 |
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InChI Key | IYNWSQDZXMGGGI-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as morphinans. These are polycyclic compounds with a four-ring skeleton with three condensed six-member rings forming a partially hydrogenated phenanthrene moiety, one of which is aromatic while the two others are alicyclic. |
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Kingdom | Organic compounds |
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Super Class | Alkaloids and derivatives |
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Class | Morphinans |
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Sub Class | Not Available |
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Direct Parent | Morphinans |
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Alternative Parents | |
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Substituents | - Morphinan
- Phenanthrene
- Benzazocine
- Tetralin
- 1-hydroxy-2-unsubstituted benzenoid
- Aralkylamine
- Piperidine
- Benzenoid
- Secondary aliphatic amine
- Azacycle
- Organoheterocyclic compound
- Secondary amine
- Amine
- Hydrocarbon derivative
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Organic nitrogen 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 SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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3-Hydroxymorphinan,1TMS,isomer #1 | C[Si](C)(C)OC1=CC=C2CC3NCCC4(CCCCC34)C2=C1 | 2373.8 | Semi standard non polar | 33892256 | 3-Hydroxymorphinan,1TMS,isomer #1 | C[Si](C)(C)OC1=CC=C2CC3NCCC4(CCCCC34)C2=C1 | 2321.6 | Standard non polar | 33892256 | 3-Hydroxymorphinan,1TMS,isomer #1 | C[Si](C)(C)OC1=CC=C2CC3NCCC4(CCCCC34)C2=C1 | 2762.9 | Standard polar | 33892256 | 3-Hydroxymorphinan,1TMS,isomer #2 | C[Si](C)(C)N1CCC23CCCCC2C1CC1=CC=C(O)C=C13 | 2334.2 | Semi standard non polar | 33892256 | 3-Hydroxymorphinan,1TMS,isomer #2 | C[Si](C)(C)N1CCC23CCCCC2C1CC1=CC=C(O)C=C13 | 2437.7 | Standard non polar | 33892256 | 3-Hydroxymorphinan,1TMS,isomer #2 | C[Si](C)(C)N1CCC23CCCCC2C1CC1=CC=C(O)C=C13 | 2721.1 | Standard polar | 33892256 | 3-Hydroxymorphinan,2TMS,isomer #1 | C[Si](C)(C)OC1=CC=C2CC3C4CCCCC4(CCN3[Si](C)(C)C)C2=C1 | 2305.0 | Semi standard non polar | 33892256 | 3-Hydroxymorphinan,2TMS,isomer #1 | C[Si](C)(C)OC1=CC=C2CC3C4CCCCC4(CCN3[Si](C)(C)C)C2=C1 | 2448.7 | Standard non polar | 33892256 | 3-Hydroxymorphinan,2TMS,isomer #1 | C[Si](C)(C)OC1=CC=C2CC3C4CCCCC4(CCN3[Si](C)(C)C)C2=C1 | 2713.3 | Standard polar | 33892256 | 3-Hydroxymorphinan,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C2CC3NCCC4(CCCCC34)C2=C1 | 2648.5 | Semi standard non polar | 33892256 | 3-Hydroxymorphinan,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C2CC3NCCC4(CCCCC34)C2=C1 | 2630.3 | Standard non polar | 33892256 | 3-Hydroxymorphinan,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C2CC3NCCC4(CCCCC34)C2=C1 | 2941.1 | Standard polar | 33892256 | 3-Hydroxymorphinan,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1CCC23CCCCC2C1CC1=CC=C(O)C=C13 | 2555.2 | Semi standard non polar | 33892256 | 3-Hydroxymorphinan,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1CCC23CCCCC2C1CC1=CC=C(O)C=C13 | 2697.8 | Standard non polar | 33892256 | 3-Hydroxymorphinan,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1CCC23CCCCC2C1CC1=CC=C(O)C=C13 | 2920.3 | Standard polar | 33892256 | 3-Hydroxymorphinan,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C2CC3C4CCCCC4(CCN3[Si](C)(C)C(C)(C)C)C2=C1 | 2757.0 | Semi standard non polar | 33892256 | 3-Hydroxymorphinan,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C2CC3C4CCCCC4(CCN3[Si](C)(C)C(C)(C)C)C2=C1 | 2963.8 | Standard non polar | 33892256 | 3-Hydroxymorphinan,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C2CC3C4CCCCC4(CCN3[Si](C)(C)C(C)(C)C)C2=C1 | 2998.5 | Standard polar | 33892256 |
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