| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-06-03 10:17:33 UTC |
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| Update Date | 2016-11-09 01:22:48 UTC |
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| Accession Number | CHEM042823 |
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| Identification |
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| Common Name | nybomycin |
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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 | C16H14N2O4 |
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| Average Molecular Mass | 298.298 g/mol |
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| Monoisotopic Mass | 298.095 g/mol |
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| CAS Registry Number | 30408-30-1 |
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| IUPAC Name | 6-(hydroxymethyl)-3,10-dimethyl-15-oxa-3,13-diazatetracyclo[7.6.1.0²,⁷.0¹³,¹⁶]hexadeca-1,5,7,9(16),10-pentaene-4,12-dione |
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| Traditional Name | 6-(hydroxymethyl)-3,10-dimethyl-15-oxa-3,13-diazatetracyclo[7.6.1.0²,⁷.0¹³,¹⁶]hexadeca-1,5,7,9(16),10-pentaene-4,12-dione |
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| SMILES | CN1C(=O)C=C(CO)C2=CC3=C4N(COC4=C12)C(=O)C=C3C |
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| InChI Identifier | InChI=1S/C16H14N2O4/c1-8-3-13(21)18-7-22-16-14-11(5-10(8)15(16)18)9(6-19)4-12(20)17(14)2/h3-5,19H,6-7H2,1-2H3 |
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| InChI Key | HKMUGCUFXWTNSP-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as 4-quinolinemethanols. These are organoheterocyclic compounds containing a quinoline moiety substituted at the 4-position with a methanol. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Quinolines and derivatives |
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| Sub Class | 4-quinolinemethanols |
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| Direct Parent | 4-quinolinemethanols |
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| Alternative Parents | |
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| Substituents | - 4-quinolinemethanol
- Dihydroquinolone
- Dihydroquinoline
- Pyridinone
- Methylpyridine
- Pyridine
- Benzenoid
- Heteroaromatic compound
- Lactam
- Oxacycle
- Azacycle
- Aromatic alcohol
- Organopnictogen compound
- Alcohol
- Primary alcohol
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- 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 | splash10-001j-0090000000-392a0a153d1df39dbb76 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-0090000000-3f9fef57b5e1b507a833 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0il0-0090000000-983a4eb83408f84220d0 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0090000000-41b489ed88aac05bd11a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014j-0090000000-0af7aa203d62c9da2ad5 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000i-1090000000-b7e5e8bfc2ec6762eafd | 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 | 169159 |
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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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