Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-08-29 13:28:09 UTC |
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Update Date | 2021-09-26 22:48:55 UTC |
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HMDB ID | HMDB0242299 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | (17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one |
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Description | (17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-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 (17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). (17r)-17-hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one 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 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2(O)CC=C InChI=1S/C21H26O2/c1-3-10-21(23)12-9-19-18-6-4-14-13-15(22)5-7-16(14)17(18)8-11-20(19,21)2/h3,8,11,13,18-19,23H,1,4-7,9-10,12H2,2H3 |
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Synonyms | Not Available |
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Chemical Formula | C21H26O2 |
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Average Molecular Weight | 310.437 |
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Monoisotopic Molecular Weight | 310.193280077 |
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IUPAC Name | 14-hydroxy-15-methyl-14-(prop-2-en-1-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1,6,16-trien-5-one |
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Traditional Name | 14-hydroxy-15-methyl-14-(prop-2-en-1-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1,6,16-trien-5-one |
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CAS Registry Number | Not Available |
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SMILES | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2(O)CC=C |
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InChI Identifier | InChI=1S/C21H26O2/c1-3-10-21(23)12-9-19-18-6-4-14-13-15(22)5-7-16(14)17(18)8-11-20(19,21)2/h3,8,11,13,18-19,23H,1,4-7,9-10,12H2,2H3 |
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InChI Key | VWAUPFMBXBWEQY-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-oxosteroid
- Hydroxysteroid
- 17-hydroxysteroid
- Oxosteroid
- Cyclohexenone
- Cyclic alcohol
- Tertiary alcohol
- Cyclic ketone
- Ketone
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Alcohol
- Organooxygen compound
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic 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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(17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one,1TMS,isomer #1 | C=CCC1(O[Si](C)(C)C)CCC2C3CCC4=CC(=O)CCC4=C3C=CC21C | 2922.9 | Semi standard non polar | 33892256 | (17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one,1TMS,isomer #1 | C=CCC1(O[Si](C)(C)C)CCC2C3CCC4=CC(=O)CCC4=C3C=CC21C | 2853.4 | Standard non polar | 33892256 | (17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one,1TMS,isomer #1 | C=CCC1(O[Si](C)(C)C)CCC2C3CCC4=CC(=O)CCC4=C3C=CC21C | 3247.8 | Standard polar | 33892256 | (17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one,1TMS,isomer #2 | C=CCC1(O)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4=C3C=CC21C | 2899.4 | Semi standard non polar | 33892256 | (17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one,1TMS,isomer #2 | C=CCC1(O)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4=C3C=CC21C | 2817.9 | Standard non polar | 33892256 | (17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one,1TMS,isomer #2 | C=CCC1(O)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4=C3C=CC21C | 3347.8 | Standard polar | 33892256 | (17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one,2TMS,isomer #1 | C=CCC1(O[Si](C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4=C3C=CC21C | 2955.3 | Semi standard non polar | 33892256 | (17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one,2TMS,isomer #1 | C=CCC1(O[Si](C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4=C3C=CC21C | 2910.5 | Standard non polar | 33892256 | (17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one,2TMS,isomer #1 | C=CCC1(O[Si](C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4=C3C=CC21C | 3304.3 | Standard polar | 33892256 | (17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one,1TBDMS,isomer #1 | C=CCC1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(=O)CCC4=C3C=CC21C | 3178.3 | Semi standard non polar | 33892256 | (17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one,1TBDMS,isomer #1 | C=CCC1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(=O)CCC4=C3C=CC21C | 3139.6 | Standard non polar | 33892256 | (17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one,1TBDMS,isomer #1 | C=CCC1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(=O)CCC4=C3C=CC21C | 3387.7 | Standard polar | 33892256 | (17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one,1TBDMS,isomer #2 | C=CCC1(O)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4=C3C=CC21C | 3147.8 | Semi standard non polar | 33892256 | (17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one,1TBDMS,isomer #2 | C=CCC1(O)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4=C3C=CC21C | 3079.7 | Standard non polar | 33892256 | (17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one,1TBDMS,isomer #2 | C=CCC1(O)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4=C3C=CC21C | 3509.6 | Standard polar | 33892256 | (17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one,2TBDMS,isomer #1 | C=CCC1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4=C3C=CC21C | 3451.5 | Semi standard non polar | 33892256 | (17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one,2TBDMS,isomer #1 | C=CCC1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4=C3C=CC21C | 3434.2 | Standard non polar | 33892256 | (17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one,2TBDMS,isomer #1 | C=CCC1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4=C3C=CC21C | 3506.3 | 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 - (17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one GC-MS (Non-derivatized) - 70eV, Positive | splash10-007p-1190000000-0726e0cfff124f4e42dc | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one 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 - (17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one 10V, Positive-QTOF | splash10-03di-0039000000-a14037a945882f81ea8f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one 20V, Positive-QTOF | splash10-01vk-0591000000-d62aca36453e3636f30c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one 40V, Positive-QTOF | splash10-0arr-6490000000-41dc5fa937d027077d04 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one 10V, Negative-QTOF | splash10-0a4i-0009000000-d834b990dbff0e00d266 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one 20V, Negative-QTOF | splash10-0a4i-0019000000-67613c34118bd7138c57 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (17R)-17-Hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one 40V, Negative-QTOF | splash10-0zfu-0091000000-d31a3f4fe14a3725a1fd | 2021-10-12 | Wishart Lab | View Spectrum |
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