Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2008-11-20 23:45:52 UTC |
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Update Date | 2022-03-07 02:51:03 UTC |
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HMDB ID | HMDB0011195 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2-Hydroxy-3-methoxyestrone |
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Description | 2-Hydroxy-3-methoxyestrone is obtained after methylation of 2-Hydroxyestrone and is generally found in the urine as an excretion product. 2-hydroxyestrone is the result of the hydroxylation of estrone E1. The hydroxylation process helps to clear out E1 from the body. This is critical because higher lifetime exposure to estrogen has been found to increase cancer risks to the reproductive system, especially to the breast. However, 2-hydroxyestrone has a weak estrogenic activity and breast cancer risks are quite low in women with high urinary excretion of 2-hydroxyestrone. 2-Hydroxy-3-methoxyestrone levels in urine could be an indicator to help assess the risk factors for development of breast cancers. |
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Structure | COC1=C(O)C=C2C3CC[C@]4(C)C(CCC4=O)C3CCC2=C1 InChI=1S/C19H24O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-17(22-2)16(20)10-14(11)12/h9-10,12-13,15,20H,3-8H2,1-2H3/t12?,13?,15?,19-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C19H24O3 |
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Average Molecular Weight | 300.3921 |
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Monoisotopic Molecular Weight | 300.172544634 |
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IUPAC Name | (15R)-4-hydroxy-5-methoxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-14-one |
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Traditional Name | (15R)-4-hydroxy-5-methoxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-14-one |
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CAS Registry Number | Not Available |
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SMILES | COC1=C(O)C=C2C3CC[C@]4(C)C(CCC4=O)C3CCC2=C1 |
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InChI Identifier | InChI=1S/C19H24O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-17(22-2)16(20)10-14(11)12/h9-10,12-13,15,20H,3-8H2,1-2H3/t12?,13?,15?,19-/m1/s1 |
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InChI Key | YBCPNMOFBUWYTP-ACOLZQMSSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Glycerolipids |
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Sub Class | Diradylglycerols |
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Direct Parent | 1,2-diacylglycerols |
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Alternative Parents | |
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Substituents | - 1,2-acyl-sn-glycerol
- Fatty acid ester
- Fatty acyl
- Dicarboxylic acid or derivatives
- Carboxylic acid ester
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic 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 | |
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Role | |
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Physical Properties |
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State | Solid |
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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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2-Hydroxy-3-methoxyestrone,1TMS,isomer #1 | COC1=CC2=C(C=C1O[Si](C)(C)C)C1CC[C@@]3(C)C(=O)CCC3C1CC2 | 2850.0 | Semi standard non polar | 33892256 | 2-Hydroxy-3-methoxyestrone,1TMS,isomer #2 | COC1=CC2=C(C=C1O)C1CC[C@@]3(C)C(O[Si](C)(C)C)=CCC3C1CC2 | 2789.6 | Semi standard non polar | 33892256 | 2-Hydroxy-3-methoxyestrone,2TMS,isomer #1 | COC1=CC2=C(C=C1O[Si](C)(C)C)C1CC[C@@]3(C)C(O[Si](C)(C)C)=CCC3C1CC2 | 2742.0 | Semi standard non polar | 33892256 | 2-Hydroxy-3-methoxyestrone,2TMS,isomer #1 | COC1=CC2=C(C=C1O[Si](C)(C)C)C1CC[C@@]3(C)C(O[Si](C)(C)C)=CCC3C1CC2 | 2657.2 | Standard non polar | 33892256 | 2-Hydroxy-3-methoxyestrone,2TMS,isomer #1 | COC1=CC2=C(C=C1O[Si](C)(C)C)C1CC[C@@]3(C)C(O[Si](C)(C)C)=CCC3C1CC2 | 3081.0 | Standard polar | 33892256 | 2-Hydroxy-3-methoxyestrone,1TBDMS,isomer #1 | COC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)C1CC[C@@]3(C)C(=O)CCC3C1CC2 | 3101.6 | Semi standard non polar | 33892256 | 2-Hydroxy-3-methoxyestrone,1TBDMS,isomer #2 | COC1=CC2=C(C=C1O)C1CC[C@@]3(C)C(O[Si](C)(C)C(C)(C)C)=CCC3C1CC2 | 3060.1 | Semi standard non polar | 33892256 | 2-Hydroxy-3-methoxyestrone,2TBDMS,isomer #1 | COC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)C1CC[C@@]3(C)C(O[Si](C)(C)C(C)(C)C)=CCC3C1CC2 | 3214.8 | Semi standard non polar | 33892256 | 2-Hydroxy-3-methoxyestrone,2TBDMS,isomer #1 | COC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)C1CC[C@@]3(C)C(O[Si](C)(C)C(C)(C)C)=CCC3C1CC2 | 3073.7 | Standard non polar | 33892256 | 2-Hydroxy-3-methoxyestrone,2TBDMS,isomer #1 | COC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)C1CC[C@@]3(C)C(O[Si](C)(C)C(C)(C)C)=CCC3C1CC2 | 3332.1 | 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 - 2-Hydroxy-3-methoxyestrone GC-MS (Non-derivatized) - 70eV, Positive | splash10-0079-1490000000-a2cb55efce243b40c5ae | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Hydroxy-3-methoxyestrone GC-MS (1 TMS) - 70eV, Positive | splash10-0729-1069000000-cb14d4c4f25b62da7656 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Hydroxy-3-methoxyestrone 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 - 2-Hydroxy-3-methoxyestrone 10V, Positive-QTOF | splash10-0udi-0129000000-5f9334f16cca6272fe08 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-3-methoxyestrone 20V, Positive-QTOF | splash10-0v4i-0792000000-e45d7187b14f8048e332 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-3-methoxyestrone 40V, Positive-QTOF | splash10-0fe0-5490000000-6cd06276c8c58e92d308 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-3-methoxyestrone 10V, Negative-QTOF | splash10-0002-0090000000-141b03af24d67c29ebc0 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-3-methoxyestrone 20V, Negative-QTOF | splash10-0002-0090000000-5f7c58555ff69013e200 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-3-methoxyestrone 40V, Negative-QTOF | splash10-057l-1090000000-d27dda321ce7cddf3aa2 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-3-methoxyestrone 10V, Negative-QTOF | splash10-0002-0090000000-dd82c6133109d0e6e28e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-3-methoxyestrone 20V, Negative-QTOF | splash10-0002-0090000000-311c76fc9066accae522 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-3-methoxyestrone 40V, Negative-QTOF | splash10-0002-1190000000-e561eb5e0ef8e4030451 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-3-methoxyestrone 10V, Positive-QTOF | splash10-0udi-0029000000-f1e26dd48023636d5196 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-3-methoxyestrone 20V, Positive-QTOF | splash10-0zn9-1893000000-b2cd9d48d20245bb89b1 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-3-methoxyestrone 40V, Positive-QTOF | splash10-0f97-4960000000-9f4b6ab91e7141b0fb1c | 2021-09-23 | Wishart Lab | View Spectrum |
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