Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 03:29:29 UTC |
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Update Date | 2021-09-26 22:59:36 UTC |
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HMDB ID | HMDB0249011 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Benzo[k]fluoranthene |
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Description | pentacyclo[10.7.1.0²,¹¹.0⁴,⁹.0¹⁶,²⁰]icosa-1(19),2,4,6,8,10,12,14,16(20),17-decaene, also known as 11,12-benzofluoranthene, belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. Based on a literature review very few articles have been published on pentacyclo[10.7.1.0²,¹¹.0⁴,⁹.0¹⁶,²⁰]icosa-1(19),2,4,6,8,10,12,14,16(20),17-decaene. This compound has been identified in human blood as reported by (PMID: 31557052 ). Benzo[k]fluoranthene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Benzo[k]fluoranthene 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 | C1=CC=C2C=C3C4=CC=CC5=C4C(=CC=C5)C3=CC2=C1 InChI=1S/C20H12/c1-2-6-15-12-19-17-10-4-8-13-7-3-9-16(20(13)17)18(19)11-14(15)5-1/h1-12H |
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Synonyms | Value | Source |
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11,12-Benzofluoranthene | Kegg | benzo(K)Fluoranthene | MeSH |
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Chemical Formula | C20H12 |
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Average Molecular Weight | 252.3093 |
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Monoisotopic Molecular Weight | 252.093900384 |
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IUPAC Name | pentacyclo[10.7.1.0^{2,11}.0^{4,9}.0^{16,20}]icosa-1(19),2,4,6,8,10,12,14,16(20),17-decaene |
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Traditional Name | pentacyclo[10.7.1.0^{2,11}.0^{4,9}.0^{16,20}]icosa-1(19),2,4,6,8,10,12,14,16(20),17-decaene |
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CAS Registry Number | Not Available |
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SMILES | C1=CC=C2C=C3C4=CC=CC5=C4C(=CC=C5)C3=CC2=C1 |
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InChI Identifier | InChI=1S/C20H12/c1-2-6-15-12-19-17-10-4-8-13-7-3-9-16(20(13)17)18(19)11-14(15)5-1/h1-12H |
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InChI Key | HAXBIWFMXWRORI-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Naphthalenes |
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Sub Class | Not Available |
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Direct Parent | Naphthalenes |
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Alternative Parents | |
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Substituents | - Naphthalene
- 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 | |
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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 | Show more...
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Spectra |
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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 - Benzo[k]fluoranthene GC-MS (Non-derivatized) - 70eV, Positive | splash10-0udi-0090000000-0fb1e10e7f5d139722af | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Benzo[k]fluoranthene GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | MS | Mass Spectrum (Electron Ionization) | splash10-0udi-0390000000-7fadd00de7b666c8d6a4 | 2014-09-20 | Not Available | 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 - Benzo[k]fluoranthene 10V, Positive-QTOF | splash10-0udi-0090000000-f612ac63f25ab09a3fb7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzo[k]fluoranthene 20V, Positive-QTOF | splash10-0udi-0090000000-f612ac63f25ab09a3fb7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzo[k]fluoranthene 40V, Positive-QTOF | splash10-0udi-0090000000-da998b0ead23206d1398 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzo[k]fluoranthene 10V, Negative-QTOF | splash10-0udi-0090000000-31f8cde7b8fb38348ad0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzo[k]fluoranthene 20V, Negative-QTOF | splash10-0udi-0090000000-31f8cde7b8fb38348ad0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzo[k]fluoranthene 40V, Negative-QTOF | splash10-0udi-0090000000-a7dc66f1d25898e30831 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzo[k]fluoranthene 10V, Positive-QTOF | splash10-0udi-0090000000-b5f9e841f69a96c6392a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzo[k]fluoranthene 20V, Positive-QTOF | splash10-0udi-0090000000-b5f9e841f69a96c6392a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzo[k]fluoranthene 40V, Positive-QTOF | splash10-0udi-0090000000-15c41a541f380aede3e0 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzo[k]fluoranthene 10V, Negative-QTOF | splash10-0udi-0090000000-969da6c938a324fffb4f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzo[k]fluoranthene 20V, Negative-QTOF | splash10-0udi-0090000000-969da6c938a324fffb4f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzo[k]fluoranthene 40V, Negative-QTOF | splash10-0udi-0090000000-969da6c938a324fffb4f | 2021-10-12 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Blood | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | 8804 |
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KEGG Compound ID | C14321 |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | Not Available |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]
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