| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-25 21:36:29 UTC |
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| Update Date | 2016-11-09 01:17:51 UTC |
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| Accession Number | CHEM024282 |
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| Identification |
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| Common Name | (-)-Quebrachamine |
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| Class | Small Molecule |
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| Description | Alkaloid from Aspidosperma quebracho-blanco (quebracho). |
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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 | | Value | Source |
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| Kamassine | HMDB | | Quebrachamin | HMDB | | Quebrachamine | HMDB |
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| Chemical Formula | C19H26N2 |
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| Average Molecular Mass | 282.423 g/mol |
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| Monoisotopic Mass | 282.210 g/mol |
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| CAS Registry Number | 4850-21-9 |
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| IUPAC Name | 15-ethyl-1,11-diazatetracyclo[13.3.1.0⁴,¹².0⁵,¹⁰]nonadeca-4(12),5,7,9-tetraene |
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| Traditional Name | 15-ethyl-1,11-diazatetracyclo[13.3.1.0⁴,¹².0⁵,¹⁰]nonadeca-4(12),5,7,9-tetraene |
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| SMILES | CCC12CCCN(C1)CCC1=C(CC2)NC2=CC=CC=C12 |
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| InChI Identifier | InChI=1S/C19H26N2/c1-2-19-10-5-12-21(14-19)13-9-16-15-6-3-4-7-17(15)20-18(16)8-11-19/h3-4,6-7,20H,2,5,8-14H2,1H3 |
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| InChI Key | FDNDLNFGITWTOZ-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as quebrachamine alkaloids. These are alkaloids with a structure based on the quebrachamine skeleton, a tetracyclic compound that is derived by fission of the 7,21 bond of the aspidospermidine skeleton. Some quebrachamine alkaloids lack the C-16 methoxycarbonyl group. |
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| Kingdom | Organic compounds |
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| Super Class | Alkaloids and derivatives |
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| Class | Quebrachamine alkaloids |
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| Sub Class | Not Available |
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| Direct Parent | Quebrachamine alkaloids |
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| Alternative Parents | Not Available |
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| Substituents | Not Available |
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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 GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0ufr-1090000000-9c18d89209be5a025da8 | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-0090000000-a64f4ae045d84a5cbee5 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-0090000000-a3889ddf9c2a611d1cd4 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01pn-7900000000-f7242204d1b7be9a9a8c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0090000000-203484040fd417776357 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-0090000000-9254d5f248ef262ade22 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0i00-1790000000-245414f0b17a067bbafe | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0090000000-4af417b6c8cdf87c31f7 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-0090000000-4af417b6c8cdf87c31f7 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0ue9-1090000000-fd13a75f570141a093bf | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-0090000000-48c8d6d60cf70e82e98f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-0090000000-64e9ad15f1434b79b6dc | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-114l-0090000000-907d3d669def01237b1d | 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 | HMDB0030260 |
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| FooDB ID | FDB002084 |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | C00001761 |
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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 | 542682 |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 624708 |
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| Kegg Compound ID | C09235 |
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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 | |
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