| Record Information |
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| Version | 4.0 |
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| Status | Expected but not Quantified |
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| Creation Date | 2012-09-11 17:35:28 UTC |
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| Update Date | 2018-03-12 22:01:34 UTC |
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| HMDB ID | HMDB0030210 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | Koenimbine |
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| Description | Koenimbine belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. Koenimbine exists as a solid and is considered to be practically insoluble (in water) and relatively neutral. Within the cell, koenimbine is primarily located in the membrane (predicted from logP). Outside of the human body, koenimbine can be found in herbs and spices. This makes koenimbine a potential biomarker for the consumption of this food product. |
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| Structure | |
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| Synonyms | | Value | Source |
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| 3,11-dihydro-8-Methoxy-3,3,5-trimethylpyrano[3,2-a]carbazole, 9ci | HMDB | | Kenimbine | HMDB | | Koenimbin | HMDB |
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| Chemical Formula | C19H19NO2 |
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| Average Molecular Weight | 293.3597 |
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| Monoisotopic Molecular Weight | 293.141578857 |
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| IUPAC Name | 13-methoxy-5,5,8-trimethyl-6-oxa-17-azatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1,3,7,9,11(16),12,14-heptaene |
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| Traditional Name | 13-methoxy-5,5,8-trimethyl-6-oxa-17-azatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1,3,7,9,11(16),12,14-heptaene |
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| CAS Registry Number | 21087-98-9 |
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| SMILES | COC1=CC2=C(NC3=C4C=CC(C)(C)OC4=C(C)C=C23)C=C1 |
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| InChI Identifier | InChI=1S/C19H19NO2/c1-11-9-15-14-10-12(21-4)5-6-16(14)20-17(15)13-7-8-19(2,3)22-18(11)13/h5-10,20H,1-4H3 |
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| InChI Key | OSERHKINMDLESD-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | This compound belongs to the class of organic compounds known as carbazoles. These are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Indoles and derivatives |
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| Sub Class | Carbazoles |
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| Direct Parent | Carbazoles |
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| Alternative Parents | |
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| Substituents | - Carbazole
- 2,2-dimethyl-1-benzopyran
- Benzopyran
- 1-benzopyran
- Indole
- Anisole
- Alkyl aryl ether
- Benzenoid
- Heteroaromatic compound
- Pyrrole
- Ether
- Oxacycle
- Azacycle
- Organic oxygen compound
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organopnictogen 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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| Disposition | Route of exposure: Biological location: Source: |
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| Physical Properties |
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| State | Solid |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | 194 - 195 °C | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | |
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