| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 02:10:17 UTC |
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| Update Date | 2016-11-09 01:09:40 UTC |
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| Accession Number | CHEM006119 |
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| Identification |
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| Common Name | BETA-IONONE EPOXIDE |
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| Class | Small Molecule |
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| Description | |
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| Contaminant Sources | - EAFUS Chemicals
- FooDB Chemicals
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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 | C30H18 |
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| Average Molecular Mass | 378.474 g/mol |
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| Monoisotopic Mass | 378.141 g/mol |
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| CAS Registry Number | 23267-57-4 |
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| IUPAC Name | heptacyclo[16.12.0.0³,¹⁶.0⁵,¹⁴.0⁶,¹¹.0²⁰,²⁹.0²¹,²⁶]triaconta-1,3(16),4,6,8,10,12,14,17,19,21,23,25,27,29-pentadecaene |
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| Traditional Name | heptacyclo[16.12.0.0³,¹⁶.0⁵,¹⁴.0⁶,¹¹.0²⁰,²⁹.0²¹,²⁶]triaconta-1,3(16),4,6,8,10,12,14,17,19,21,23,25,27,29-pentadecaene |
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| SMILES | C1=CC=C2C(C=CC3=CC4=CC5=C(C=C6C=CC7=CC=CC=C7C6=C5)C=C4C=C23)=C1 |
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| InChI Identifier | InChI=1S/C30H18/c1-3-7-27-19(5-1)9-11-21-13-23-16-26-18-30-22(12-10-20-6-2-4-8-28(20)30)14-24(26)15-25(23)17-29(21)27/h1-18H |
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| InChI Key | XSTMLGGLUNLJRY-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as pentacenes. Pentacenes are compounds containing a pentacene moiety, which is consists of five linearly fused benzene rings. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Pentacenes |
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| Sub Class | Not Available |
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| Direct Parent | Pentacenes |
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| Alternative Parents | |
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| Substituents | - Pentacene
- Phenanthrene
- Aromatic hydrocarbon
- Polycyclic hydrocarbon
- Unsaturated hydrocarbon
- Hydrocarbon
- Aromatic homopolycyclic compound
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| Molecular Framework | Aromatic homopolycyclic 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 | splash10-004i-0009000000-81ba5ffe35d74ea3aaac | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-0009000000-8a9811d135d2eca78583 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0fb9-0009000000-8211e2376f73b72889d6 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0009000000-24029bbf9236973ffbf1 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0009000000-24029bbf9236973ffbf1 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-0009000000-eb70ad30b9191612d72a | 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 | 67471 |
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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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