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 06:31:49 UTC |
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Update Date | 2021-09-26 23:00:45 UTC |
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HMDB ID | HMDB0249708 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Cavidine |
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Description | Cavidine belongs to the class of organic compounds known as protoberberine alkaloids and derivatives. These are alkaloids with a structure based on a protoberberine moiety, which consists of a 5,6-dihydrodibenzene moiety fused to a quinolizinium and forming 5,6-Dihydrodibenzo(a,g)quinolizinium skeleton. Based on a literature review a significant number of articles have been published on Cavidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cavidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cavidine 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 | COC1=CC2=C(C=C1OC)C1C(C)C3=CC=C4OCOC4=C3CN1CC2 InChI=1S/C21H23NO4/c1-12-14-4-5-17-21(26-11-25-17)16(14)10-22-7-6-13-8-18(23-2)19(24-3)9-15(13)20(12)22/h4-5,8-9,12,20H,6-7,10-11H2,1-3H3 |
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Synonyms | Not Available |
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Chemical Formula | C21H23NO4 |
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Average Molecular Weight | 353.418 |
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Monoisotopic Molecular Weight | 353.162708225 |
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IUPAC Name | 16,17-dimethoxy-12-methyl-5,7-dioxa-1-azapentacyclo[11.8.0.0³,¹¹.0⁴,⁸.0¹⁴,¹⁹]henicosa-3,8,10,14(19),15,17-hexaene |
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Traditional Name | 16,17-dimethoxy-12-methyl-5,7-dioxa-1-azapentacyclo[11.8.0.0³,¹¹.0⁴,⁸.0¹⁴,¹⁹]henicosa-3,8,10,14(19),15,17-hexaene |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC2=C(C=C1OC)C1C(C)C3=CC=C4OCOC4=C3CN1CC2 |
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InChI Identifier | InChI=1S/C21H23NO4/c1-12-14-4-5-17-21(26-11-25-17)16(14)10-22-7-6-13-8-18(23-2)19(24-3)9-15(13)20(12)22/h4-5,8-9,12,20H,6-7,10-11H2,1-3H3 |
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InChI Key | JTZZGWPIBBTYNE-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as protoberberine alkaloids and derivatives. These are alkaloids with a structure based on a protoberberine moiety, which consists of a 5,6-dihydrodibenzene moiety fused to a quinolizinium and forming 5,6-Dihydrodibenzo(a,g)quinolizinium skeleton. |
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Kingdom | Organic compounds |
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Super Class | Alkaloids and derivatives |
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Class | Protoberberine alkaloids and derivatives |
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Sub Class | Not Available |
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Direct Parent | Protoberberine alkaloids and derivatives |
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Alternative Parents | |
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Substituents | - Protoberberine skeleton
- Tetrahydroprotoberberine skeleton
- Tetrahydroisoquinoline
- Benzodioxole
- Anisole
- Alkyl aryl ether
- Aralkylamine
- Benzenoid
- Tertiary aliphatic amine
- Tertiary amine
- Organoheterocyclic compound
- Oxacycle
- Ether
- Acetal
- Azacycle
- Hydrocarbon derivative
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Amine
- 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 IndicesUnderivatized | Show more...
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