| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-06-03 10:17:31 UTC |
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| Update Date | 2016-11-09 01:22:48 UTC |
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| Accession Number | CHEM042822 |
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| Identification |
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| Common Name | prajmalium |
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| Class | Small Molecule |
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| Description | |
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| Contaminant Sources | |
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | Not Available |
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| Chemical Formula | C23H33N2O2 |
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| Average Molecular Mass | 369.528 g/mol |
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| Monoisotopic Mass | 369.254 g/mol |
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| CAS Registry Number | 35080-11-6 |
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| IUPAC Name | 13-ethyl-14,18-dihydroxy-8-methyl-15-propyl-8,15-diazahexacyclo[14.2.1.0^{1,9}.0^{2,7}.0^{10,15}.0^{12,17}]nonadeca-2,4,6-trien-15-ium |
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| Traditional Name | 13-ethyl-14,18-dihydroxy-8-methyl-15-propyl-8,15-diazahexacyclo[14.2.1.0^{1,9}.0^{2,7}.0^{10,15}.0^{12,17}]nonadeca-2,4,6-trien-15-ium |
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| SMILES | CCC[N+]12C3CC45C(O)C3C(CC1C4N(C)C1=CC=CC=C51)C(CC)C2O |
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| InChI Identifier | InChI=1S/C23H33N2O2/c1-4-10-25-17-11-14(13(5-2)22(25)27)19-18(25)12-23(21(19)26)15-8-6-7-9-16(15)24(3)20(17)23/h6-9,13-14,17-22,26-27H,4-5,10-12H2,1-3H3/q+1 |
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| InChI Key | UAUHEPXILIZYCU-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as ajmaline-sarpagine alkaloids. These are organic compounds containing either of the ajmalan, sarpagan skeleton, or derivative thereof. The Sarpagine (Akuammidine) group, based on the sarpagan nucleus, arises from bond formation between C-16 and C-5 of the corynantheine precursor. Ajmaline alkaloids are based on a 17,19-secoyohimban skeleton (oxayohimban) which is invariably present as an ether. |
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| Kingdom | Organic compounds |
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| Super Class | Alkaloids and derivatives |
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| Class | Ajmaline-sarpagine alkaloids |
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| Sub Class | Not Available |
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| Direct Parent | Ajmaline-sarpagine alkaloids |
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| Alternative Parents | |
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| Substituents | - Sarpagine-skeleton
- Beta-carboline
- Pyridoindole
- Quinolizidine
- Indole or derivatives
- Dialkylarylamine
- Quinuclidine
- Tertiary aliphatic/aromatic amine
- Azepane
- Aralkylamine
- Piperidine
- Benzenoid
- Cyclic alcohol
- Tetraalkylammonium salt
- Secondary alcohol
- Tertiary amine
- Hemiaminal
- Organoheterocyclic compound
- Azacycle
- Alkanolamine
- Organic salt
- Hydrocarbon derivative
- Organonitrogen compound
- Alcohol
- Organooxygen compound
- Organic nitrogen compound
- Organopnictogen compound
- Organic oxygen compound
- Amine
- Organic cation
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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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 | splash10-0udi-1009000000-b88f3cce1dfd7e400e2d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udl-2009000000-2bd86b0918a6e08c4755 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-b6e568eb0e08099fa7aa | 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 | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 5152290 |
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| Kegg Compound ID | Not Available |
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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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