| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-26 03:23:24 UTC |
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| Update Date | 2016-11-09 01:19:28 UTC |
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| Accession Number | CHEM032437 |
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| Identification |
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| Common Name | 3-Oxo-14,15-dehydrorhazinilam |
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| Class | Small Molecule |
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| Description | Not Available |
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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 | C19H18N2O2 |
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| Average Molecular Mass | 306.365 g/mol |
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| Monoisotopic Mass | 306.137 g/mol |
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| CAS Registry Number | 139955-87-6 |
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| IUPAC Name | (12S)-12-ethyl-9-hydroxy-8,16-diazatetracyclo[10.6.1.0²,⁷.0¹⁶,¹⁹]nonadeca-1(19),2,4,6,8,13,17-heptaen-15-one |
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| Traditional Name | (12S)-12-ethyl-9-hydroxy-8,16-diazatetracyclo[10.6.1.0²,⁷.0¹⁶,¹⁹]nonadeca-1(19),2,4,6,8,13,17-heptaen-15-one |
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| SMILES | CC[C@@]12CCC(O)=NC3=CC=CC=C3C3=C1N(C=C3)C(=O)C=C2 |
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| InChI Identifier | InChI=1S/C19H18N2O2/c1-2-19-10-7-16(22)20-15-6-4-3-5-13(15)14-9-12-21(18(14)19)17(23)8-11-19/h3-6,8-9,11-12H,2,7,10H2,1H3,(H,20,22)/t19-/m0/s1 |
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| InChI Key | KJVWQAWQDQXSLV-IBGZPJMESA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as benzenoids. These are aromatic compounds containing one or more benzene rings. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Not Available |
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| Sub Class | Not Available |
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| Direct Parent | Benzenoids |
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| Alternative Parents | |
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| Substituents | - Benzenoid
- Pyrrole
- Cyclic carboximidic acid
- Heteroaromatic compound
- Lactam
- Azacycle
- Organoheterocyclic compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Hydrocarbon derivative
- Organonitrogen compound
- Organic nitrogen compound
- Organooxygen compound
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- 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 | splash10-0a4i-0029000000-bf5b643662fc0693522a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-0095000000-9859109d2fc6385f83fb | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ff0-9760000000-c90d239ecd0ee960555b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0019000000-d8b2dcb774e72a2b3c2a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-0079000000-f2a54fc39f90de3303cf | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9010000000-e84275e544510743bf6c | 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 | Not Available |
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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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