Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2021-09-11 07:30:29 UTC |
---|
Update Date | 2021-09-26 23:01:57 UTC |
---|
HMDB ID | HMDB0250479 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | Corynoline |
---|
Description | Corynoline belongs to the class of organic compounds known as hexahydrobenzophenanthridine alkaloids. These are alkaloids containing a hexahydrobenzophenanthridine skeleton, which is a tetracyclic compound containing a benzene fused to a hexahydrophenanthridine moiety. Based on a literature review a significant number of articles have been published on Corynoline. This compound has been identified in human blood as reported by (PMID: 31557052 ). Corynoline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Corynoline 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. |
---|
Structure | CN1CC2=C3OCOC3=CC=C2C2(C)C(O)CC3=CC4=C(OCO4)C=C3C12 InChI=1S/C21H21NO5/c1-21-14-3-4-15-19(27-10-24-15)13(14)8-22(2)20(21)12-7-17-16(25-9-26-17)5-11(12)6-18(21)23/h3-5,7,18,20,23H,6,8-10H2,1-2H3 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C21H21NO5 |
---|
Average Molecular Weight | 367.401 |
---|
Monoisotopic Molecular Weight | 367.14197278 |
---|
IUPAC Name | 13,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁷,²¹]tetracosa-2,4(8),9,14,16,21-hexaen-12-ol |
---|
Traditional Name | 13,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁷,²¹]tetracosa-2,4(8),9,14,16,21-hexaen-12-ol |
---|
CAS Registry Number | Not Available |
---|
SMILES | CN1CC2=C3OCOC3=CC=C2C2(C)C(O)CC3=CC4=C(OCO4)C=C3C12 |
---|
InChI Identifier | InChI=1S/C21H21NO5/c1-21-14-3-4-15-19(27-10-24-15)13(14)8-22(2)20(21)12-7-17-16(25-9-26-17)5-11(12)6-18(21)23/h3-5,7,18,20,23H,6,8-10H2,1-2H3 |
---|
InChI Key | IQUGPRHKZNCHGC-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as hexahydrobenzophenanthridine alkaloids. These are alkaloids containing a hexahydrobenzophenanthridine skeleton, which is a tetracyclic compound containing a benzene fused to a hexahydrophenanthridine moiety. |
---|
Kingdom | Organic compounds |
---|
Super Class | Alkaloids and derivatives |
---|
Class | Benzophenanthridine alkaloids |
---|
Sub Class | Hexahydrobenzophenanthridine alkaloids |
---|
Direct Parent | Hexahydrobenzophenanthridine alkaloids |
---|
Alternative Parents | |
---|
Substituents | - Hexahydrobenzophenanthridine alkaloid skeleton
- Benzoquinoline
- Phenanthridine
- Quinoline
- Tetrahydroisoquinoline
- Tetralin
- Benzodioxole
- Aralkylamine
- Benzenoid
- Tertiary aliphatic amine
- Tertiary amine
- Secondary alcohol
- Acetal
- Azacycle
- Oxacycle
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Amine
- Alcohol
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic heteropolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | | Show more...
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized | Show more...
---|