Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2013-05-09 20:53:50 UTC |
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Update Date | 2022-03-07 03:17:38 UTC |
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HMDB ID | HMDB0060090 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Benzo[a]pyrene-9,10-oxide |
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Description | Benzo[a]pyrene-9,10-oxide belongs to the class of organic compounds known as pyrenes. Pyrenes are compounds containing a pyrene moiety, which consists four fused benzene rings, resulting in a flat aromatic system. Benzo[a]pyrene-9,10-oxide is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | O1C2C=CC3=C(C12)C1=C2C(C=CC4=C2C(C=C1)=CC=C4)=C3 InChI=1S/C20H12O/c1-2-11-4-5-13-10-14-7-9-16-20(21-16)19(14)15-8-6-12(3-1)17(11)18(13)15/h1-10,16,20H |
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Synonyms | Value | Source |
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Benzo[a]pyrene-9,10-epoxide | Kegg | Benzo(a)pyrene 9,10-oxide | HMDB | Benzo(a)pyrene 9,10-oxide, (+-)-isomer | HMDB |
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Chemical Formula | C20H12O |
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Average Molecular Weight | 268.3087 |
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Monoisotopic Molecular Weight | 268.088815006 |
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IUPAC Name | 4-oxahexacyclo[11.6.2.0²,⁸.0³,⁵.0¹⁰,²⁰.0¹⁷,²¹]henicosa-1(20),2(8),6,9,11,13(21),14,16,18-nonaene |
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Traditional Name | benzo(a)pyrene 9,10-oxide |
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CAS Registry Number | Not Available |
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SMILES | O1C2C=CC3=C(C12)C1=C2C(C=CC4=C2C(C=C1)=CC=C4)=C3 |
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InChI Identifier | InChI=1S/C20H12O/c1-2-11-4-5-13-10-14-7-9-16-20(21-16)19(14)15-8-6-12(3-1)17(11)18(13)15/h1-10,16,20H |
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InChI Key | GOEJUYABKOTLJA-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as pyrenes. Pyrenes are compounds containing a pyrene moiety, which consists four fused benzene rings, resulting in a flat aromatic system. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Pyrenes |
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Sub Class | Not Available |
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Direct Parent | Pyrenes |
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Alternative Parents | |
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Substituents | - Pyrene
- Phenanthrene
- Naphthalene
- Oxacycle
- Organoheterocyclic compound
- 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 | | Show more...
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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[a]pyrene-9,10-oxide GC-MS (Non-derivatized) - 70eV, Positive | splash10-016r-1090000000-393a40f37d42862ed8c1 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Benzo[a]pyrene-9,10-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 - Benzo[a]pyrene-9,10-oxide 10V, Positive-QTOF | splash10-014i-0090000000-6dd249213c7d7f2ce33b | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzo[a]pyrene-9,10-oxide 20V, Positive-QTOF | splash10-014i-0090000000-201806979a0265392991 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzo[a]pyrene-9,10-oxide 40V, Positive-QTOF | splash10-0fb9-0090000000-571cb06fa1bc9e81dce6 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzo[a]pyrene-9,10-oxide 10V, Negative-QTOF | splash10-014i-0090000000-1ed0e0bd5b5d9a23a8a6 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzo[a]pyrene-9,10-oxide 20V, Negative-QTOF | splash10-014i-0090000000-2306ec9feeafd317f3ab | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzo[a]pyrene-9,10-oxide 40V, Negative-QTOF | splash10-00mo-0090000000-18478cdd5aa3249d8f5b | 2017-10-06 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | - Membrane (predicted from logP)
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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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 | Not Available |
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KEGG Compound ID | C14849 |
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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 | 37456 |
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PDB ID | Not Available |
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ChEBI ID | 34564 |
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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 | - Thiele I, Swainston N, Fleming RM, Hoppe A, Sahoo S, Aurich MK, Haraldsdottir H, Mo ML, Rolfsson O, Stobbe MD, Thorleifsson SG, Agren R, Bolling C, Bordel S, Chavali AK, Dobson P, Dunn WB, Endler L, Hala D, Hucka M, Hull D, Jameson D, Jamshidi N, Jonsson JJ, Juty N, Keating S, Nookaew I, Le Novere N, Malys N, Mazein A, Papin JA, Price ND, Selkov E Sr, Sigurdsson MI, Simeonidis E, Sonnenschein N, Smallbone K, Sorokin A, van Beek JH, Weichart D, Goryanin I, Nielsen J, Westerhoff HV, Kell DB, Mendes P, Palsson BO: A community-driven global reconstruction of human metabolism. Nat Biotechnol. 2013 May;31(5):419-25. doi: 10.1038/nbt.2488. Epub 2013 Mar 3. [PubMed:23455439 ]
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