Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 22:51:56 UTC |
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Update Date | 2021-09-26 22:54:30 UTC |
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HMDB ID | HMDB0245815 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 3-Aminobenzanthrone |
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Description | 3-Aminobenzanthrone belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene. Based on a literature review very few articles have been published on 3-Aminobenzanthrone. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-aminobenzanthrone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Aminobenzanthrone is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | NC1=C2C=CC=C3C(=O)C4=CC=CC=C4C(C=C1)=C23 InChI=1S/C17H11NO/c18-15-9-8-11-10-4-1-2-5-12(10)17(19)14-7-3-6-13(15)16(11)14/h1-9H,18H2 |
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Synonyms | Not Available |
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Chemical Formula | C17H11NO |
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Average Molecular Weight | 245.281 |
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Monoisotopic Molecular Weight | 245.084063978 |
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IUPAC Name | 14-aminotetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2,4,6,9,11,13,15-octaen-8-one |
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Traditional Name | 14-aminotetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2,4,6,9,11,13,15-octaen-8-one |
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CAS Registry Number | Not Available |
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SMILES | NC1=C2C=CC=C3C(=O)C4=CC=CC=C4C(C=C1)=C23 |
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InChI Identifier | InChI=1S/C17H11NO/c18-15-9-8-11-10-4-1-2-5-12(10)17(19)14-7-3-6-13(15)16(11)14/h1-9H,18H2 |
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InChI Key | ZXPXRBDYCANCCU-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenanthrenes and derivatives |
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Sub Class | Not Available |
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Direct Parent | Phenanthrenes and derivatives |
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Alternative Parents | |
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Substituents | - Phenanthrene
- Anthracene
- Aryl ketone
- Ketone
- Organic nitrogen compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Amine
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic compounds |
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External Descriptors | Not Available |
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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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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3-Aminobenzanthrone,1TMS,isomer #1 | C[Si](C)(C)NC1=CC=C2C3=CC=CC=C3C(=O)C3=C2C1=CC=C3 | 2873.1 | Semi standard non polar | 33892256 | 3-Aminobenzanthrone,1TMS,isomer #1 | C[Si](C)(C)NC1=CC=C2C3=CC=CC=C3C(=O)C3=C2C1=CC=C3 | 2731.0 | Standard non polar | 33892256 | 3-Aminobenzanthrone,1TMS,isomer #1 | C[Si](C)(C)NC1=CC=C2C3=CC=CC=C3C(=O)C3=C2C1=CC=C3 | 3244.6 | Standard polar | 33892256 | 3-Aminobenzanthrone,2TMS,isomer #1 | C[Si](C)(C)N(C1=CC=C2C3=CC=CC=C3C(=O)C3=C2C1=CC=C3)[Si](C)(C)C | 2880.7 | Semi standard non polar | 33892256 | 3-Aminobenzanthrone,2TMS,isomer #1 | C[Si](C)(C)N(C1=CC=C2C3=CC=CC=C3C(=O)C3=C2C1=CC=C3)[Si](C)(C)C | 2809.4 | Standard non polar | 33892256 | 3-Aminobenzanthrone,2TMS,isomer #1 | C[Si](C)(C)N(C1=CC=C2C3=CC=CC=C3C(=O)C3=C2C1=CC=C3)[Si](C)(C)C | 3082.8 | Standard polar | 33892256 | 3-Aminobenzanthrone,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=CC=C2C3=CC=CC=C3C(=O)C3=C2C1=CC=C3 | 3096.4 | Semi standard non polar | 33892256 | 3-Aminobenzanthrone,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=CC=C2C3=CC=CC=C3C(=O)C3=C2C1=CC=C3 | 2933.2 | Standard non polar | 33892256 | 3-Aminobenzanthrone,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=CC=C2C3=CC=CC=C3C(=O)C3=C2C1=CC=C3 | 3346.0 | Standard polar | 33892256 | 3-Aminobenzanthrone,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C1=CC=C2C3=CC=CC=C3C(=O)C3=C2C1=CC=C3)[Si](C)(C)C(C)(C)C | 3288.4 | Semi standard non polar | 33892256 | 3-Aminobenzanthrone,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C1=CC=C2C3=CC=CC=C3C(=O)C3=C2C1=CC=C3)[Si](C)(C)C(C)(C)C | 3217.0 | Standard non polar | 33892256 | 3-Aminobenzanthrone,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C1=CC=C2C3=CC=CC=C3C(=O)C3=C2C1=CC=C3)[Si](C)(C)C(C)(C)C | 3200.1 | Standard polar | 33892256 |
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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 - 3-Aminobenzanthrone GC-MS (Non-derivatized) - 70eV, Positive | splash10-0002-0090000000-6d95c71c7d00ff3d2e97 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Aminobenzanthrone 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 - 3-Aminobenzanthrone 10V, Positive-QTOF | splash10-0002-0090000000-c4e29dff8fd93628e686 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Aminobenzanthrone 20V, Positive-QTOF | splash10-0002-0090000000-c4e29dff8fd93628e686 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Aminobenzanthrone 40V, Positive-QTOF | splash10-0002-0090000000-3e31856ad10b89840a51 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Aminobenzanthrone 10V, Negative-QTOF | splash10-0006-0090000000-efab9fa2080694429c4c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Aminobenzanthrone 20V, Negative-QTOF | splash10-0006-0090000000-efab9fa2080694429c4c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Aminobenzanthrone 40V, Negative-QTOF | splash10-014l-0090000000-78b4193c391003b0189e | 2021-10-12 | Wishart Lab | View Spectrum |
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