| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 05:00:37 UTC |
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| Update Date | 2016-11-09 01:15:44 UTC |
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| Accession Number | CHEM018118 |
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| Identification |
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| Common Name | Cinchonine |
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| Class | Small Molecule |
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| Description | Cinchonine is an alkaloid found in Cinchona officinalis. It is used in asymmetric synthesis in organic chemistry. It is a stereoisomer and pseudo-enantiomer of cinchonidine. |
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| Contaminant Sources | - FooDB Chemicals
- STOFF IDENT Compounds
- ToxCast & Tox21 Chemicals
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| (9S)-Cinchonan-9-ol | Kegg | | Cinchonine, sulfate (2:1), (9S)-isomer | MeSH | | Cinchonine, hexaiodotl(-2) (1:1), (9S)-isomer | MeSH | | Cinchonine, hydrochloride, (9S)-isomer | MeSH | | Cinchonine, monohydrochloride, (9S)-isomer | MeSH | | Cinchonine | MeSH |
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| Chemical Formula | C19H22N2O |
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| Average Molecular Mass | 294.398 g/mol |
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| Monoisotopic Mass | 294.173 g/mol |
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| CAS Registry Number | 118-10-5 |
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| IUPAC Name | (S)-[(2R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](quinolin-4-yl)methanol |
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| Traditional Name | (S)-[(2R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](quinolin-4-yl)methanol |
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| SMILES | [H][C@](O)(C1=CC=NC2=CC=CC=C12)[C@@]1([H])CC2([H])CCN1C[C@]2([H])C=C |
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| InChI Identifier | InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14?,18+,19-/m0/s1 |
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| InChI Key | KMPWYEUPVWOPIM-FGVBSWQGSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as cinchona alkaloids. These are alkaloids structurally characterized by the presence of the cinchonan skeleton, which consists of a quinoline linked to an azabicyclo[2.2.2]octane moiety. |
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| Kingdom | Organic compounds |
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| Super Class | Alkaloids and derivatives |
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| Class | Cinchona alkaloids |
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| Sub Class | Not Available |
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| Direct Parent | Cinchona alkaloids |
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| Alternative Parents | |
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| Substituents | - Cinchonan-skeleton
- 4-quinolinemethanol
- Quinoline
- Quinuclidine
- Aralkylamine
- Piperidine
- Pyridine
- Benzenoid
- Heteroaromatic compound
- 1,2-aminoalcohol
- Secondary alcohol
- Tertiary aliphatic amine
- Tertiary amine
- Azacycle
- Organoheterocyclic compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Amine
- Alcohol
- Aromatic alcohol
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004j-0090000000-ad4802f48f7823037200 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004r-0890000000-dfa80dddb949e8796af0 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ac9-0910000000-23c8a136dc8bfb4979ca | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0190000000-49f8db7ac84bad0edd86 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-002f-0290000000-9d17bd1a54e6ff3cde9b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-057r-1910000000-835c9a14cf1712dd341b | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Cinchonine |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 2724372 |
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| Kegg Compound ID | C06528 |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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