| Record Information |
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| Version | 1.0 |
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| Creation date | 2018-05-02 10:30:46 UTC |
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| Update date | 2018-05-04 14:28:42 UTC |
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| FoodComEx ID | PC001144 |
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| FoodDB Record | FDB029309 |
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| Chemical Information |
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| Name | 1-Hydroxypyrene |
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| Description | 1-Hydroxypyrene is a metabolite of the noncarcinogen pyrene found in urine that is always a component of PAH mixtures. 1-hydroxypyrene is an accepted biomarker of carcinogenic Polycyclic aromatic hydrocarbons (PAH) dose(PMID: 15159317). PAH are a diverse group of environmental carcinogens formed during the incomplete combustion of organic matter. PAHs are believed to play an important role as causes of human cancer, particularly in certain occupational settings and in cigarette smokers. (PMID: 15247141) [HMDB] |
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| CAS Number | 5315-79-7 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| 1-Hydroxy pyrene | hmdb | | 1-HYDROXYPYRENE | hmdb | | 1-Pyrenol | hmdb | | Pyren-1-ol | hmdb |
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| Chemical Formula | C16H12O |
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| IUPAC name | 1,5-dihydropyren-1-ol |
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| InChI Identifier | InChI=1S/C16H12O/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-3,5-9,14,17H,4H2 |
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| InChI Key | CDYIVSAQQUIYKS-UHFFFAOYSA-N |
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| Isomeric SMILES | OC1C=CC2=CCC3=C4C(C=CC1=C24)=CC=C3 |
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| Average Molecular Weight | 220.2659 |
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| Monoisotopic Molecular Weight | 220.088815006 |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as phenanthrols. Phenanthrols are compounds containing a phenanthrene (or its hydrogenated derivative) to which a hydroxyl group is attached. |
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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 | Phenanthrols |
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| Direct Parent | Phenanthrols |
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| Alternative Parents | |
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| Substituents | - Phenanthrol
- Phenalen
- Naphthalene
- Secondary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aromatic homopolycyclic compound
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| Molecular Framework | Aromatic homopolycyclic compounds |
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| External Descriptors | Not Available |
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| Physico-Chemical Properties - Experimental |
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| Property | Value | Reference |
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| Experimental logP | Not Available | |
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| Experimental Water Solubility | Not Available | |
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| Melting Point | Not Available | |
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| Foods of Origin |
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| Food | Content Range | Average | Reference |
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| Food | | | Reference |
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| Production Data |
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| Production Method | commercial |
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| Production Method Reference | Not Available |
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| Production Method Reference File | Not Available |
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| Quantity Available | 1 to 2 ml |
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| Delivery Time | 2 weeks |
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| Storage Form | powder |
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| Storage Conditions | 4°C |
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| Stability | Not Available |
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| Purity | unknown |
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| Spectra |
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| Spectral Data Upon Request | Not Available |
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| Provider Information |
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| Contact Name | Contact Institution | Contact Email |
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| Augustin Scalbert | International Agency for Research on Cancer (IARC), Biomarkers Group, 150 cours Albert Thomas, Lyon, FR, 69372 | scalberta@iarc.fr |
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| Commercial Vendors |
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| AKSci | 7535AB |
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| Toronto Research Chemicals | H952700 |
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