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 23:28:31 UTC |
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Update Date | 2021-09-26 22:55:33 UTC |
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HMDB ID | HMDB0246456 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 4-Hydroxyequilenin |
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Description | 5,6-dihydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1,3,5,7,9-pentaen-14-one 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 5,6-dihydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1,3,5,7,9-pentaen-14-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-hydroxyequilenin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Hydroxyequilenin 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 | CC12CCC3=C(C=CC4=C3C=CC(O)=C4O)C1CCC2=O InChI=1S/C18H18O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h2-4,6,14,19,21H,5,7-9H2,1H3 |
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Synonyms | Not Available |
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Chemical Formula | C18H18O3 |
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Average Molecular Weight | 282.339 |
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Monoisotopic Molecular Weight | 282.12559444 |
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IUPAC Name | 5,6-dihydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),2(7),3,5,8-pentaen-14-one |
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Traditional Name | 5,6-dihydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),2(7),3,5,8-pentaen-14-one |
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CAS Registry Number | Not Available |
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SMILES | CC12CCC3=C(C=CC4=C3C=CC(O)=C4O)C1CCC2=O |
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InChI Identifier | InChI=1S/C18H18O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h2-4,6,14,19,21H,5,7-9H2,1H3 |
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InChI Key | MRSWRSDZIPNFCN-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
- 3-hydroxy-delta-7-steroid
- 3-hydroxysteroid
- 4-hydroxysteroid
- Hydroxysteroid
- Oxosteroid
- 17-oxosteroid
- Delta-7-steroid
- Phenanthrol
- Phenanthrene
- 2-naphthol
- 1-naphthol
- Naphthalene
- Tetralin
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Phenol
- Benzenoid
- Ketone
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Organooxygen compound
- 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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4-Hydroxyequilenin,3TMS,isomer #1 | CC12CCC3=C(C=CC4=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC=C34)C1CC=C2O[Si](C)(C)C | 2813.4 | Semi standard non polar | 33892256 | 4-Hydroxyequilenin,3TMS,isomer #1 | CC12CCC3=C(C=CC4=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC=C34)C1CC=C2O[Si](C)(C)C | 2701.4 | Standard non polar | 33892256 | 4-Hydroxyequilenin,3TMS,isomer #1 | CC12CCC3=C(C=CC4=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC=C34)C1CC=C2O[Si](C)(C)C | 2906.0 | Standard polar | 33892256 | 4-Hydroxyequilenin,3TBDMS,isomer #1 | CC12CCC3=C(C=CC4=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC=C34)C1CC=C2O[Si](C)(C)C(C)(C)C | 3495.8 | Semi standard non polar | 33892256 | 4-Hydroxyequilenin,3TBDMS,isomer #1 | CC12CCC3=C(C=CC4=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC=C34)C1CC=C2O[Si](C)(C)C(C)(C)C | 3264.8 | Standard non polar | 33892256 | 4-Hydroxyequilenin,3TBDMS,isomer #1 | CC12CCC3=C(C=CC4=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC=C34)C1CC=C2O[Si](C)(C)C(C)(C)C | 3229.6 | 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 - 4-Hydroxyequilenin GC-MS (Non-derivatized) - 70eV, Positive | splash10-0ug0-1290000000-1b90013715c500194174 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Hydroxyequilenin GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Hydroxyequilenin GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Hydroxyequilenin GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Hydroxyequilenin GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Hydroxyequilenin GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Hydroxyequilenin GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Hydroxyequilenin GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Hydroxyequilenin GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Hydroxyequilenin GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Hydroxyequilenin GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Hydroxyequilenin GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Hydroxyequilenin GC-MS (TBDMS_2_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Hydroxyequilenin GC-MS (TBDMS_2_3) - 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 - 4-Hydroxyequilenin 10V, Negative-QTOF | splash10-001i-0090000000-270d5c1ac44e83c83c9d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxyequilenin 20V, Negative-QTOF | splash10-001i-0090000000-cb04f2ff78865ee0fc05 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxyequilenin 40V, Negative-QTOF | splash10-00b9-0290000000-8a0483540b904053ce30 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxyequilenin 10V, Positive-QTOF | splash10-001i-0090000000-b72752ce8174e8cc38da | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxyequilenin 20V, Positive-QTOF | splash10-014i-0190000000-13f7b782d96bd741cb52 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxyequilenin 40V, Positive-QTOF | splash10-00c9-3690000000-afce307ff3e08fea3900 | 2021-10-12 | Wishart Lab | View Spectrum |
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