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 00:16:16 UTC |
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Update Date | 2021-09-26 22:56:51 UTC |
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HMDB ID | HMDB0247263 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 7-Hydroxymitragynine |
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Description | methyl 2-{5-ethyl-10-hydroxy-12-methoxy-7,17-diazatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(17),11(16),12,14-tetraen-4-yl}-3-methoxyprop-2-enoate belongs to the class of organic compounds known as corynanthean-type alkaloids. These are alkaloids with a structure based on the corynanthean nucleus, which is a tetracycle characterized by an indole fused to a quinolizidine. Additionally, the quinolizidine ring system is substituted to a 2-methylpropyl group and one ethyl group. Based on a literature review very few articles have been published on methyl 2-{5-ethyl-10-hydroxy-12-methoxy-7,17-diazatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(17),11(16),12,14-tetraen-4-yl}-3-methoxyprop-2-enoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 7-hydroxymitragynine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 7-Hydroxymitragynine 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 | CCC1CN2CCC3(O)C(=NC4=CC=CC(OC)=C34)C2CC1C(=COC)C(=O)OC InChI=1S/C23H30N2O5/c1-5-14-12-25-10-9-23(27)20-17(7-6-8-19(20)29-3)24-21(23)18(25)11-15(14)16(13-28-2)22(26)30-4/h6-8,13-15,18,27H,5,9-12H2,1-4H3 |
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Synonyms | Value | Source |
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Methyl 2-{5-ethyl-10-hydroxy-12-methoxy-7,17-diazatetracyclo[8.7.0.0,.0,]heptadeca-1(17),11(16),12,14-tetraen-4-yl}-3-methoxyprop-2-enoic acid | Generator | Methyl 2-{5-ethyl-10-hydroxy-12-methoxy-7,17-diazatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(17),11(16),12,14-tetraen-4-yl}-3-methoxyprop-2-enoic acid | Generator |
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Chemical Formula | C23H30N2O5 |
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Average Molecular Weight | 414.502 |
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Monoisotopic Molecular Weight | 414.215472074 |
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IUPAC Name | methyl 2-{3-ethyl-7a-hydroxy-8-methoxy-1H,2H,3H,4H,6H,7H,7aH,12bH-indolo[2,3-a]quinolizin-2-yl}-3-methoxyprop-2-enoate |
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Traditional Name | 7-hydroxymitragynine |
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CAS Registry Number | Not Available |
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SMILES | CCC1CN2CCC3(O)C(=NC4=CC=CC(OC)=C34)C2CC1C(=COC)C(=O)OC |
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InChI Identifier | InChI=1S/C23H30N2O5/c1-5-14-12-25-10-9-23(27)20-17(7-6-8-19(20)29-3)24-21(23)18(25)11-15(14)16(13-28-2)22(26)30-4/h6-8,13-15,18,27H,5,9-12H2,1-4H3 |
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InChI Key | RYENLSMHLCNXJT-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as corynanthean-type alkaloids. These are alkaloids with a structure based on the corynanthean nucleus, which is a tetracycle characterized by an indole fused to a quinolizidine. Additionally, the quinolizidine ring system is substituted to a 2-methylpropyl group and one ethyl group. |
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Kingdom | Organic compounds |
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Super Class | Alkaloids and derivatives |
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Class | Corynanthean-type alkaloids |
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Sub Class | Not Available |
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Direct Parent | Corynanthean-type alkaloids |
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Alternative Parents | |
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Substituents | - Corynanthean skeleton
- Quinolizidine
- Quinolizine
- 3-alkylindole
- Indole or derivatives
- Anisole
- Phenol ether
- Aralkylamine
- Alkyl aryl ether
- Piperidine
- Benzenoid
- Vinylogous ester
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Methyl ester
- Tertiary alcohol
- Amino acid or derivatives
- Carboxylic acid ester
- Ketimine
- Tertiary aliphatic amine
- Tertiary amine
- Organic 1,3-dipolar compound
- Azacycle
- Propargyl-type 1,3-dipolar organic compound
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organoheterocyclic compound
- Ether
- Organooxygen compound
- Imine
- Organic nitrogen compound
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- Organonitrogen compound
- Alcohol
- 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 | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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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-Hydroxymitragynine GC-MS (Non-derivatized) - 70eV, Positive | splash10-000i-0298000000-14634774fe747710813f | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-Hydroxymitragynine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-Hydroxymitragynine GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-Hydroxymitragynine GC-MS (TBDMS_1_1) - 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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Experimental LC-MS/MS | LC-MS/MS Spectrum - 7-Hydroxymitragynine 6V, Positive-QTOF | splash10-014i-0311900000-9039d1a02e73745879c4 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 7-Hydroxymitragynine 6V, Positive-QTOF | splash10-014i-0311900000-b959ed86a2c3fac051a5 | 2021-09-20 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxymitragynine 10V, Positive-QTOF | splash10-014i-0001900000-619c6a4ef3ed15476988 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxymitragynine 20V, Positive-QTOF | splash10-014i-0029600000-ffadd0e6d34a4f1ae79f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxymitragynine 40V, Positive-QTOF | splash10-0f7a-4920000000-ffc3edd6991b0b182807 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxymitragynine 10V, Negative-QTOF | splash10-01q9-0009300000-e89046d9b784d8b1e7da | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxymitragynine 20V, Negative-QTOF | splash10-03dr-0019300000-13975e9ddd01d5eda0a9 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxymitragynine 40V, Negative-QTOF | splash10-08fs-7698600000-19b5502f3453fd4dd801 | 2021-10-12 | Wishart Lab | View Spectrum |
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