Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-08-28 15:39:10 UTC |
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Update Date | 2021-09-26 22:46:08 UTC |
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HMDB ID | HMDB0242204 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | (-)-Bremazocine |
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Description | (-)-Bremazocine belongs to the class of organic compounds known as 4-hydroxy-6,7-benzomorphans. These are aromatic heteropolycyclic compounds containing a 6,7-benzomorphan skeleton, which is hydroxylated at the ring 4-position. Based on a literature review a significant number of articles have been published on (-)-Bremazocine. This compound has been identified in human blood as reported by (PMID: 31557052 ). (-)-bremazocine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (-)-Bremazocine 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 | CCC12CCN(CC3(O)CC3)C(CC3=C1C=C(O)C=C3)C2(C)C InChI=1S/C20H29NO2/c1-4-20-9-10-21(13-19(23)7-8-19)17(18(20,2)3)11-14-5-6-15(22)12-16(14)20/h5-6,12,17,22-23H,4,7-11,13H2,1-3H3 |
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Synonyms | Value | Source |
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2-(1-Hydroxy-cyclopropylmethyl)-5-ethyl-9,9-dimethyl-2'-hydroxy-6,7-benzomorphan | HMDB | Bremazocine hydrochloride, (+-)-isomer | HMDB | Bremazocine hydrochloride, (2R)-isomer | HMDB | Bremazocine, (+-)-isomer | HMDB | Bremazocine, (2S)-isomer | HMDB |
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Chemical Formula | C20H29NO2 |
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Average Molecular Weight | 315.457 |
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Monoisotopic Molecular Weight | 315.219829178 |
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IUPAC Name | 1-ethyl-10-[(1-hydroxycyclopropyl)methyl]-13,13-dimethyl-10-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-4-ol |
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Traditional Name | 1-ethyl-10-[(1-hydroxycyclopropyl)methyl]-13,13-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 | CCC12CCN(CC3(O)CC3)C(CC3=C1C=C(O)C=C3)C2(C)C |
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InChI Identifier | InChI=1S/C20H29NO2/c1-4-20-9-10-21(13-19(23)7-8-19)17(18(20,2)3)11-14-5-6-15(22)12-16(14)20/h5-6,12,17,22-23H,4,7-11,13H2,1-3H3 |
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InChI Key | ZDXGFIXMPOUDFF-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 4-hydroxy-6,7-benzomorphans. These are aromatic heteropolycyclic compounds containing a 6,7-benzomorphan skeleton, which is hydroxylated at the ring 4-position. |
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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 | 4-hydroxy-6,7-benzomorphans |
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Direct Parent | 4-hydroxy-6,7-benzomorphans |
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Alternative Parents | |
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Substituents | - 4-hydroxy-6,7-benzomorphan
- Benzazocine
- Tetralin
- 1-hydroxy-2-unsubstituted benzenoid
- Aralkylamine
- Piperidine
- Benzenoid
- Tertiary alcohol
- 1,2-aminoalcohol
- Cyclopropanol
- Tertiary amine
- Tertiary aliphatic amine
- Azacycle
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Amine
- Organic nitrogen compound
- Alcohol
- 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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Not Available | 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 IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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(-)-Bremazocine,1TMS,isomer #1 | CCC12CCN(CC3(O[Si](C)(C)C)CC3)C(CC3=CC=C(O)C=C31)C2(C)C | 2549.9 | Semi standard non polar | 33892256 | (-)-Bremazocine,1TMS,isomer #1 | CCC12CCN(CC3(O[Si](C)(C)C)CC3)C(CC3=CC=C(O)C=C31)C2(C)C | 2743.5 | Standard non polar | 33892256 | (-)-Bremazocine,1TMS,isomer #1 | CCC12CCN(CC3(O[Si](C)(C)C)CC3)C(CC3=CC=C(O)C=C31)C2(C)C | 2952.8 | Standard polar | 33892256 | (-)-Bremazocine,1TMS,isomer #2 | CCC12CCN(CC3(O)CC3)C(CC3=CC=C(O[Si](C)(C)C)C=C31)C2(C)C | 2555.4 | Semi standard non polar | 33892256 | (-)-Bremazocine,1TMS,isomer #2 | CCC12CCN(CC3(O)CC3)C(CC3=CC=C(O[Si](C)(C)C)C=C31)C2(C)C | 2649.4 | Standard non polar | 33892256 | (-)-Bremazocine,1TMS,isomer #2 | CCC12CCN(CC3(O)CC3)C(CC3=CC=C(O[Si](C)(C)C)C=C31)C2(C)C | 2889.5 | Standard polar | 33892256 | (-)-Bremazocine,2TMS,isomer #1 | CCC12CCN(CC3(O[Si](C)(C)C)CC3)C(CC3=CC=C(O[Si](C)(C)C)C=C31)C2(C)C | 2498.9 | Semi standard non polar | 33892256 | (-)-Bremazocine,2TMS,isomer #1 | CCC12CCN(CC3(O[Si](C)(C)C)CC3)C(CC3=CC=C(O[Si](C)(C)C)C=C31)C2(C)C | 2739.6 | Standard non polar | 33892256 | (-)-Bremazocine,2TMS,isomer #1 | CCC12CCN(CC3(O[Si](C)(C)C)CC3)C(CC3=CC=C(O[Si](C)(C)C)C=C31)C2(C)C | 2841.9 | Standard polar | 33892256 | (-)-Bremazocine,1TBDMS,isomer #1 | CCC12CCN(CC3(O[Si](C)(C)C(C)(C)C)CC3)C(CC3=CC=C(O)C=C31)C2(C)C | 2796.7 | Semi standard non polar | 33892256 | (-)-Bremazocine,1TBDMS,isomer #1 | CCC12CCN(CC3(O[Si](C)(C)C(C)(C)C)CC3)C(CC3=CC=C(O)C=C31)C2(C)C | 2999.2 | Standard non polar | 33892256 | (-)-Bremazocine,1TBDMS,isomer #1 | CCC12CCN(CC3(O[Si](C)(C)C(C)(C)C)CC3)C(CC3=CC=C(O)C=C31)C2(C)C | 3048.8 | Standard polar | 33892256 | (-)-Bremazocine,1TBDMS,isomer #2 | CCC12CCN(CC3(O)CC3)C(CC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C31)C2(C)C | 2778.2 | Semi standard non polar | 33892256 | (-)-Bremazocine,1TBDMS,isomer #2 | CCC12CCN(CC3(O)CC3)C(CC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C31)C2(C)C | 2925.4 | Standard non polar | 33892256 | (-)-Bremazocine,1TBDMS,isomer #2 | CCC12CCN(CC3(O)CC3)C(CC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C31)C2(C)C | 3020.2 | Standard polar | 33892256 | (-)-Bremazocine,2TBDMS,isomer #1 | CCC12CCN(CC3(O[Si](C)(C)C(C)(C)C)CC3)C(CC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C31)C2(C)C | 2968.6 | Semi standard non polar | 33892256 | (-)-Bremazocine,2TBDMS,isomer #1 | CCC12CCN(CC3(O[Si](C)(C)C(C)(C)C)CC3)C(CC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C31)C2(C)C | 3232.8 | Standard non polar | 33892256 | (-)-Bremazocine,2TBDMS,isomer #1 | CCC12CCN(CC3(O[Si](C)(C)C(C)(C)C)CC3)C(CC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C31)C2(C)C | 3038.2 | Standard polar | 33892256 |
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