| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-25 22:24:52 UTC |
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| Update Date | 2016-11-09 01:18:05 UTC |
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| Accession Number | CHEM025461 |
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| Identification |
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| Common Name | Aplotaxene |
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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 | | Value | Source |
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| Heptadeca-1,8,11,14-tetraene | MeSH |
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| Chemical Formula | C17H28 |
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| Average Molecular Mass | 232.404 g/mol |
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| Monoisotopic Mass | 232.219 g/mol |
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| CAS Registry Number | Not Available |
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| IUPAC Name | (8E,11E,14E)-heptadeca-1,8,11,14-tetraene |
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| Traditional Name | (8E,11E,14E)-heptadeca-1,8,11,14-tetraene |
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| SMILES | CC\C=C\C\C=C\C\C=C\CCCCCC=C |
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| InChI Identifier | InChI=1S/C17H28/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3,6,8,12,14-15,17H,1,4-5,7,9-11,13,16H2,2H3/b8-6+,14-12+,17-15+ |
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| InChI Key | JXRNMQDTJAQLAQ-LIFWOIOZSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as alkatetraenes. These are acyclic hydrocarbons that contain exactly four carbon-to-carbon double bonds. |
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| Kingdom | Organic compounds |
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| Super Class | Hydrocarbons |
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| Class | Unsaturated hydrocarbons |
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| Sub Class | Olefins |
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| Direct Parent | Alkatetraenes |
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| Alternative Parents | |
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| Substituents | - Alkatetraene
- Unsaturated aliphatic hydrocarbon
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic 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 | splash10-001i-0190000000-6773ad5d26b01b4bc5ce | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05o0-6950000000-52b7e01edfacf3d80abf | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0f6x-9710000000-e86fe2a8d065b79d060b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0090000000-a2aa4a95677161695f63 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-0090000000-925a9e3fd105efb9eada | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-015i-5940000000-1bfc86e3e7a7fd93edb8 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-7970000000-24014405e544af96de94 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-053r-9400000000-23b30557d15b5427a721 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-069r-9200000000-c4449bf5fa555cf0919d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0090000000-72dc422ffec8c4454e2a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-0090000000-67b20defc96ba1508bca | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-4920000000-d4d520b38cbfd58ae502 | 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 | HMDB0302293 |
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| FooDB ID | FDB004068 |
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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 | 4477832 |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 5319559 |
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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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