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 21:21:31 UTC |
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Update Date | 2021-09-26 22:51:45 UTC |
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HMDB ID | HMDB0244177 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 1,3-Dipyrenylpropane |
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Description | 1-[3-(pyren-1-yl)propyl]pyrene 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. Based on a literature review very few articles have been published on 1-[3-(pyren-1-yl)propyl]pyrene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,3-dipyrenylpropane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,3-Dipyrenylpropane 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 | C(CC1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C4)CC1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C4 InChI=1S/C35H24/c1(4-22-10-12-28-16-14-24-6-2-8-26-18-20-30(22)34(28)32(24)26)5-23-11-13-29-17-15-25-7-3-9-27-19-21-31(23)35(29)33(25)27/h2-3,6-21H,1,4-5H2 |
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Synonyms | Value | Source |
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1,3-Bis(1-pyrene)propane | MeSH | 1,3-DiPP | MeSH | DPYP | MeSH | Py(CH2)3py | MeSH |
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Chemical Formula | C35H24 |
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Average Molecular Weight | 444.577 |
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Monoisotopic Molecular Weight | 444.187800773 |
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IUPAC Name | 1-[3-(pyren-1-yl)propyl]pyrene |
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Traditional Name | 1-[3-(pyren-1-yl)propyl]pyrene |
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CAS Registry Number | Not Available |
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SMILES | C(CC1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C4)CC1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C4 |
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InChI Identifier | InChI=1S/C35H24/c1(4-22-10-12-28-16-14-24-6-2-8-26-18-20-30(22)34(28)32(24)26)5-23-11-13-29-17-15-25-7-3-9-27-19-21-31(23)35(29)33(25)27/h2-3,6-21H,1,4-5H2 |
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InChI Key | OUEIPKXVZRHNIB-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
- 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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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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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 - 1,3-Dipyrenylpropane GC-MS (Non-derivatized) - 70eV, Positive | splash10-014i-0090200000-a06e4c2eec67af14909f | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,3-Dipyrenylpropane 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 - 1,3-Dipyrenylpropane 10V, Negative-QTOF | splash10-0006-0000900000-daa8a764a7c3fdbaf77d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,3-Dipyrenylpropane 20V, Negative-QTOF | splash10-0006-0000900000-daa8a764a7c3fdbaf77d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,3-Dipyrenylpropane 40V, Negative-QTOF | splash10-0f76-0090700000-3339c320b4ebd7b3faf3 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,3-Dipyrenylpropane 10V, Positive-QTOF | splash10-0002-0000900000-a75d951f08c3e556e1c6 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,3-Dipyrenylpropane 20V, Positive-QTOF | splash10-0002-0020900000-c95a62998324de0468f5 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,3-Dipyrenylpropane 40V, Positive-QTOF | splash10-0006-0090600000-35764f050deefd7fdb06 | 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 | 102902 |
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KEGG Compound ID | Not Available |
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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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