Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2013-05-17 01:01:40 UTC |
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Update Date | 2022-03-07 03:17:44 UTC |
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HMDB ID | HMDB0060422 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 7,12-Dimethylbenz[a]anthracene 5,6-oxide |
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Description | 7,12-Dimethylbenz[a]anthracene 5,6-oxide, also known as dmba-5,6-epoxide, belongs to the class of organic compounds known as dibenzoxepines. Dibenzoxepines are compounds containing a dibenzoxepine moiety, which consists of two benzene connected by an oxazepine ring. 7,12-Dimethylbenz[a]anthracene 5,6-oxide is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC1=C2C3OC3C3=CC=CC=C3C2=C(C)C2=CC=CC=C12 InChI=1S/C20H16O/c1-11-13-7-3-4-8-14(13)12(2)18-17(11)15-9-5-6-10-16(15)19-20(18)21-19/h3-10,19-20H,1-2H3 |
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Synonyms | Value | Source |
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DMBA-5,6-epoxide | Kegg | 7,12-Dimethylbenz(a)anthracene 5,6-oxide | HMDB | 7,12-Dimethylbenz(a)anthracene 5,6-epoxide | HMDB |
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Chemical Formula | C20H16O |
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Average Molecular Weight | 272.3404 |
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Monoisotopic Molecular Weight | 272.120115134 |
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IUPAC Name | 12,19-dimethyl-3-oxapentacyclo[9.8.0.0²,⁴.0⁵,¹⁰.0¹³,¹⁸]nonadeca-1(19),5,7,9,11,13,15,17-octaene |
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Traditional Name | 12,19-dimethyl-3-oxapentacyclo[9.8.0.0²,⁴.0⁵,¹⁰.0¹³,¹⁸]nonadeca-1(19),5,7,9,11,13,15,17-octaene |
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CAS Registry Number | Not Available |
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SMILES | CC1=C2C3OC3C3=CC=CC=C3C2=C(C)C2=CC=CC=C12 |
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InChI Identifier | InChI=1S/C20H16O/c1-11-13-7-3-4-8-14(13)12(2)18-17(11)15-9-5-6-10-16(15)19-20(18)21-19/h3-10,19-20H,1-2H3 |
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InChI Key | HVGNLIKFFBYBQM-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as dibenzoxepines. Dibenzoxepines are compounds containing a dibenzoxepine moiety, which consists of two benzene connected by an oxazepine ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzoxepines |
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Sub Class | Dibenzoxepines |
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Direct Parent | Dibenzoxepines |
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Alternative Parents | |
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Substituents | - Dibenzoxepine
- Phenanthrene
- Naphthalene
- Benzenoid
- Oxacycle
- Ether
- Oxirane
- Dialkyl ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 7,12-Dimethylbenz[a]anthracene 5,6-oxide GC-MS (Non-derivatized) - 70eV, Positive | splash10-054o-0090000000-32cc62b8a79c761d14bd | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7,12-Dimethylbenz[a]anthracene 5,6-oxide GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7,12-Dimethylbenz[a]anthracene 5,6-oxide GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7,12-Dimethylbenz[a]anthracene 5,6-oxide 10V, Positive-QTOF | splash10-00di-0090000000-2bbeb162f7114c97d7ef | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7,12-Dimethylbenz[a]anthracene 5,6-oxide 20V, Positive-QTOF | splash10-05fr-0190000000-4a8492adba54e4d0ca3f | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7,12-Dimethylbenz[a]anthracene 5,6-oxide 40V, Positive-QTOF | splash10-0kdj-3970000000-9f28bd98cc7bb904ea13 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7,12-Dimethylbenz[a]anthracene 5,6-oxide 10V, Negative-QTOF | splash10-00di-0090000000-077be67002cf9ef77d6d | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7,12-Dimethylbenz[a]anthracene 5,6-oxide 20V, Negative-QTOF | splash10-00di-0090000000-c66cf32d9bf919e4630c | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7,12-Dimethylbenz[a]anthracene 5,6-oxide 40V, Negative-QTOF | splash10-0kk9-0090000000-215940940323a1c17d49 | 2017-10-06 | Wishart Lab | View Spectrum |
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