Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 09:37:34 UTC |
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Update Date | 2021-09-26 23:04:16 UTC |
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HMDB ID | HMDB0251958 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Estradiol 17-sulfate |
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Description | {5-hydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-14-yl}oxidanesulfonic acid belongs to the class of organic compounds known as sulfated steroids. These are sterol lipids containing a sulfate group attached to the steroid skeleton. Based on a literature review very few articles have been published on {5-hydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-14-yl}oxidanesulfonic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Estradiol 17-sulfate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Estradiol 17-sulfate 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=C3C=CC(O)=C4)C1CCC2OS(O)(=O)=O InChI=1S/C18H24O5S/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)23-24(20,21)22/h3,5,10,14-17,19H,2,4,6-9H2,1H3,(H,20,21,22) |
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Synonyms | Value | Source |
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{5-hydroxy-15-methyltetracyclo[8.7.0.0,.0,]heptadeca-2,4,6-trien-14-yl}oxidanesulfonate | Generator | {5-hydroxy-15-methyltetracyclo[8.7.0.0,.0,]heptadeca-2,4,6-trien-14-yl}oxidanesulphonate | Generator | {5-hydroxy-15-methyltetracyclo[8.7.0.0,.0,]heptadeca-2,4,6-trien-14-yl}oxidanesulphonic acid | Generator | Estradiol 17-sulfuric acid | Generator | Estradiol 17-sulphate | Generator | Estradiol 17-sulphuric acid | Generator |
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Chemical Formula | C18H24O5S |
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Average Molecular Weight | 352.45 |
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Monoisotopic Molecular Weight | 352.134445047 |
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IUPAC Name | {5-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-yl}oxidanesulfonic acid |
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Traditional Name | {5-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-yl}oxidanesulfonic acid |
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CAS Registry Number | Not Available |
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SMILES | CC12CCC3C(CCC4=C3C=CC(O)=C4)C1CCC2OS(O)(=O)=O |
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InChI Identifier | InChI=1S/C18H24O5S/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)23-24(20,21)22/h3,5,10,14-17,19H,2,4,6-9H2,1H3,(H,20,21,22) |
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InChI Key | JSUDNGPWAXYETN-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as sulfated steroids. These are sterol lipids containing a sulfate group attached to the steroid skeleton. |
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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 | Sulfated steroids |
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Direct Parent | Sulfated steroids |
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Alternative Parents | |
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Substituents | - Sulfated steroid skeleton
- Estrogen-skeleton
- 3-hydroxysteroid
- Estrane-skeleton
- Hydroxysteroid
- Phenanthrene
- Tetralin
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Sulfuric acid ester
- Alkyl sulfate
- Sulfuric acid monoester
- Sulfate-ester
- Organic sulfuric acid or derivatives
- Organooxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organic oxygen 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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Estradiol 17-sulfate,2TMS,isomer #1 | CC12CCC3C4=CC=C(O[Si](C)(C)C)C=C4CCC3C1CCC2OS(=O)(=O)O[Si](C)(C)C | 3204.1 | Semi standard non polar | 33892256 | Estradiol 17-sulfate,2TMS,isomer #1 | CC12CCC3C4=CC=C(O[Si](C)(C)C)C=C4CCC3C1CCC2OS(=O)(=O)O[Si](C)(C)C | 3200.8 | Standard non polar | 33892256 | Estradiol 17-sulfate,2TMS,isomer #1 | CC12CCC3C4=CC=C(O[Si](C)(C)C)C=C4CCC3C1CCC2OS(=O)(=O)O[Si](C)(C)C | 3695.5 | Standard polar | 33892256 | Estradiol 17-sulfate,2TBDMS,isomer #1 | CC12CCC3C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CCC2OS(=O)(=O)O[Si](C)(C)C(C)(C)C | 3689.3 | Semi standard non polar | 33892256 | Estradiol 17-sulfate,2TBDMS,isomer #1 | CC12CCC3C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CCC2OS(=O)(=O)O[Si](C)(C)C(C)(C)C | 3811.1 | Standard non polar | 33892256 | Estradiol 17-sulfate,2TBDMS,isomer #1 | CC12CCC3C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CCC2OS(=O)(=O)O[Si](C)(C)C(C)(C)C | 3845.7 | 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 - Estradiol 17-sulfate GC-MS (Non-derivatized) - 70eV, Positive | splash10-05fr-0986000000-d5fb39075148cb1c43de | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Estradiol 17-sulfate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Estradiol 17-sulfate GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Estradiol 17-sulfate GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Estradiol 17-sulfate GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Estradiol 17-sulfate GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-04 | 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 - Estradiol 17-sulfate 10V, Positive-QTOF | splash10-0udi-0019000000-fa071a70253101bc5c4a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Estradiol 17-sulfate 20V, Positive-QTOF | splash10-0a4i-0190000000-a35f63edecf0743ec89c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Estradiol 17-sulfate 40V, Positive-QTOF | splash10-08os-0890000000-d1a6fbfe9fe7447ba8e2 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Estradiol 17-sulfate 10V, Negative-QTOF | splash10-0udi-0009000000-94abf727a93858289286 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Estradiol 17-sulfate 20V, Negative-QTOF | splash10-0udi-1009000000-7c3916479f623a86c931 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Estradiol 17-sulfate 40V, Negative-QTOF | splash10-0002-9115000000-ab77cf28b1373c0b2998 | 2021-10-12 | Wishart Lab | View Spectrum |
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