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 21:55:57 UTC |
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Update Date | 2021-09-26 22:52:47 UTC |
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HMDB ID | HMDB0244799 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Estra-1,3,5(10),7-tetraene-3,17alpha-diol |
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Description | Estra-1,3,5(10),7-tetraene-3,17alpha-diol, also known as beta-dihydroequilin, belongs to the class of organic compounds known as 17-hydroxysteroids. These are steroids carrying a hydroxyl group at the 17-position of the steroid backbone. Based on a literature review very few articles have been published on Estra-1,3,5(10),7-tetraene-3,17alpha-diol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Estra-1,3,5(10),7-tetraene-3,17alpha-diol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Estra-1,3,5(10),7-tetraene-3,17alpha-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/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16-17,19-20H,2,6-9H2,1H3 |
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Synonyms | Value | Source |
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Estra-1,3,5(10),7-tetraene-3,17a-diol | Generator | Estra-1,3,5(10),7-tetraene-3,17α-diol | Generator | beta-Dihydroequilin | HMDB | alpha-Dihydroequilin | HMDB | 17alpha-Dihydroequilein | HMDB | 17 alpha-Dihydroequilin | HMDB | Dihydroequilin | HMDB | 17-Dihydroequilin | HMDB | Dihydroequilin, (17beta)-isomer | HMDB |
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Chemical Formula | C18H22O2 |
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Average Molecular Weight | 270.372 |
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Monoisotopic Molecular Weight | 270.161979948 |
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IUPAC Name | 15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6,9-tetraene-5,14-diol |
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Traditional Name | dihydroequilin |
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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/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16-17,19-20H,2,6-9H2,1H3 |
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InChI Key | NLLMJANWPUQQTA-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 17-hydroxysteroids. These are steroids carrying a hydroxyl group at the 17-position of the steroid backbone. |
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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 | Hydroxysteroids |
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Direct Parent | 17-hydroxysteroids |
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Alternative Parents | |
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Substituents | - 17-hydroxysteroid
- 3-hydroxysteroid
- 3-hydroxy-delta-7-steroid
- Delta-7-steroid
- Phenanthrene
- Naphthalene
- 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 | 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 IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Estra-1,3,5(10),7-tetraene-3,17alpha-diol,1TMS,isomer #1 | CC12CCC3C(=CCC4=CC(O[Si](C)(C)C)=CC=C43)C1CCC2O | 2734.7 | Semi standard non polar | 33892256 | Estra-1,3,5(10),7-tetraene-3,17alpha-diol,1TMS,isomer #1 | CC12CCC3C(=CCC4=CC(O[Si](C)(C)C)=CC=C43)C1CCC2O | 2626.8 | Standard non polar | 33892256 | Estra-1,3,5(10),7-tetraene-3,17alpha-diol,1TMS,isomer #1 | CC12CCC3C(=CCC4=CC(O[Si](C)(C)C)=CC=C43)C1CCC2O | 2953.9 | Standard polar | 33892256 | Estra-1,3,5(10),7-tetraene-3,17alpha-diol,1TMS,isomer #2 | CC12CCC3C(=CCC4=CC(O)=CC=C43)C1CCC2O[Si](C)(C)C | 2716.8 | Semi standard non polar | 33892256 | Estra-1,3,5(10),7-tetraene-3,17alpha-diol,1TMS,isomer #2 | CC12CCC3C(=CCC4=CC(O)=CC=C43)C1CCC2O[Si](C)(C)C | 2640.6 | Standard non polar | 33892256 | Estra-1,3,5(10),7-tetraene-3,17alpha-diol,1TMS,isomer #2 | CC12CCC3C(=CCC4=CC(O)=CC=C43)C1CCC2O[Si](C)(C)C | 2867.7 | Standard polar | 33892256 | Estra-1,3,5(10),7-tetraene-3,17alpha-diol,2TMS,isomer #1 | CC12CCC3C(=CCC4=CC(O[Si](C)(C)C)=CC=C43)C1CCC2O[Si](C)(C)C | 2752.6 | Semi standard non polar | 33892256 | Estra-1,3,5(10),7-tetraene-3,17alpha-diol,2TMS,isomer #1 | CC12CCC3C(=CCC4=CC(O[Si](C)(C)C)=CC=C43)C1CCC2O[Si](C)(C)C | 2693.7 | Standard non polar | 33892256 | Estra-1,3,5(10),7-tetraene-3,17alpha-diol,2TMS,isomer #1 | CC12CCC3C(=CCC4=CC(O[Si](C)(C)C)=CC=C43)C1CCC2O[Si](C)(C)C | 2836.8 | Standard polar | 33892256 | Estra-1,3,5(10),7-tetraene-3,17alpha-diol,1TBDMS,isomer #1 | CC12CCC3C(=CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC=C43)C1CCC2O | 2994.6 | Semi standard non polar | 33892256 | Estra-1,3,5(10),7-tetraene-3,17alpha-diol,1TBDMS,isomer #1 | CC12CCC3C(=CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC=C43)C1CCC2O | 2924.2 | Standard non polar | 33892256 | Estra-1,3,5(10),7-tetraene-3,17alpha-diol,1TBDMS,isomer #1 | CC12CCC3C(=CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC=C43)C1CCC2O | 3126.8 | Standard polar | 33892256 | Estra-1,3,5(10),7-tetraene-3,17alpha-diol,1TBDMS,isomer #2 | CC12CCC3C(=CCC4=CC(O)=CC=C43)C1CCC2O[Si](C)(C)C(C)(C)C | 2972.9 | Semi standard non polar | 33892256 | Estra-1,3,5(10),7-tetraene-3,17alpha-diol,1TBDMS,isomer #2 | CC12CCC3C(=CCC4=CC(O)=CC=C43)C1CCC2O[Si](C)(C)C(C)(C)C | 2947.4 | Standard non polar | 33892256 | Estra-1,3,5(10),7-tetraene-3,17alpha-diol,1TBDMS,isomer #2 | CC12CCC3C(=CCC4=CC(O)=CC=C43)C1CCC2O[Si](C)(C)C(C)(C)C | 3050.0 | Standard polar | 33892256 | Estra-1,3,5(10),7-tetraene-3,17alpha-diol,2TBDMS,isomer #1 | CC12CCC3C(=CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC=C43)C1CCC2O[Si](C)(C)C(C)(C)C | 3255.7 | Semi standard non polar | 33892256 | Estra-1,3,5(10),7-tetraene-3,17alpha-diol,2TBDMS,isomer #1 | CC12CCC3C(=CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC=C43)C1CCC2O[Si](C)(C)C(C)(C)C | 3257.2 | Standard non polar | 33892256 | Estra-1,3,5(10),7-tetraene-3,17alpha-diol,2TBDMS,isomer #1 | CC12CCC3C(=CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC=C43)C1CCC2O[Si](C)(C)C(C)(C)C | 3101.7 | Standard polar | 33892256 |
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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 - Estra-1,3,5(10),7-tetraene-3,17alpha-diol GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4l-2590000000-fa4d14d9b4897541e850 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Estra-1,3,5(10),7-tetraene-3,17alpha-diol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Estra-1,3,5(10),7-tetraene-3,17alpha-diol 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 - Estra-1,3,5(10),7-tetraene-3,17alpha-diol 10V, Positive-QTOF | splash10-00di-0090000000-2fc6d69781b5f885ce9d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Estra-1,3,5(10),7-tetraene-3,17alpha-diol 20V, Positive-QTOF | splash10-0udi-2590000000-db5fa62d86819f8cf511 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Estra-1,3,5(10),7-tetraene-3,17alpha-diol 40V, Positive-QTOF | splash10-0002-2920000000-7718f79fbdc4adf13173 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Estra-1,3,5(10),7-tetraene-3,17alpha-diol 10V, Negative-QTOF | splash10-014i-0090000000-a3d9c28ab975a7b818e3 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Estra-1,3,5(10),7-tetraene-3,17alpha-diol 20V, Negative-QTOF | splash10-014i-0090000000-e52cf05f567709cabd29 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Estra-1,3,5(10),7-tetraene-3,17alpha-diol 40V, Negative-QTOF | splash10-066v-3690000000-f41d5c126d9b976edf4a | 2021-10-12 | Wishart Lab | View Spectrum |
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