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 21:22:08 UTC |
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Update Date | 2021-09-26 22:51:47 UTC |
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HMDB ID | HMDB0244189 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 1,3,5(10)-Estratriene-3,17 beta-diol |
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Description | 1,3,5(10)-Estratriene-3,17 beta-diol belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane. Based on a literature review very few articles have been published on 1,3,5(10)-Estratriene-3,17 beta-diol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,3,5(10)-estratriene-3,17 beta-diol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,3,5(10)-Estratriene-3,17 beta-diol 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 | CC12CCC3C(CCC4=CC(O)=CC=C34)C1CCC2O InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3 |
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Synonyms | Value | Source |
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1,3,5(10)-Estratriene-3,17 b-diol | Generator | 1,3,5(10)-Estratriene-3,17 β-diol | Generator |
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Chemical Formula | C18H24O2 |
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Average Molecular Weight | 272.382 |
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Monoisotopic Molecular Weight | 272.177630012 |
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IUPAC Name | 15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-triene-5,14-diol |
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Traditional Name | 15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-triene-5,14-diol |
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CAS Registry Number | Not Available |
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SMILES | CC12CCC3C(CCC4=CC(O)=CC=C34)C1CCC2O |
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InChI Identifier | InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3 |
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InChI Key | VOXZDWNPVJITMN-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Steroids and steroid derivatives |
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Sub Class | Estrane steroids |
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Direct Parent | Estrogens and derivatives |
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Alternative Parents | |
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Substituents | - Estrogen-skeleton
- 17-hydroxysteroid
- Hydroxysteroid
- 3-hydroxysteroid
- Phenanthrene
- Tetralin
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Cyclic alcohol
- 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 | |
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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 - 1,3,5(10)-Estratriene-3,17 beta-diol GC-MS (Non-derivatized) - 70eV, Positive | splash10-052f-2490000000-ad0c604d0431509d398e | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,3,5(10)-Estratriene-3,17 beta-diol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,3,5(10)-Estratriene-3,17 beta-diol GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,3,5(10)-Estratriene-3,17 beta-diol GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,3,5(10)-Estratriene-3,17 beta-diol GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,3,5(10)-Estratriene-3,17 beta-diol GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,3,5(10)-Estratriene-3,17 beta-diol GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,3,5(10)-Estratriene-3,17 beta-diol GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | 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 - 1,3,5(10)-Estratriene-3,17 beta-diol 10V, Positive-QTOF | splash10-00di-0090000000-e4283c86d84f083a31e1 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,3,5(10)-Estratriene-3,17 beta-diol 20V, Positive-QTOF | splash10-0a4i-0890000000-f21f7a2ee2becf653f6c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,3,5(10)-Estratriene-3,17 beta-diol 40V, Positive-QTOF | splash10-004i-2910000000-32d2980a02341fcb7614 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,3,5(10)-Estratriene-3,17 beta-diol 10V, Negative-QTOF | splash10-00di-0090000000-fb43b1971567fc332aa7 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,3,5(10)-Estratriene-3,17 beta-diol 20V, Negative-QTOF | splash10-00di-0090000000-fb43b1971567fc332aa7 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,3,5(10)-Estratriene-3,17 beta-diol 40V, Negative-QTOF | splash10-014i-1390000000-f24749a2e3f314796bf4 | 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 | FDB011524 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 437 |
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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 | 17α-Estradiol |
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METLIN ID | Not Available |
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PubChem Compound | 450 |
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PDB ID | Not Available |
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ChEBI ID | 95191 |
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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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