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 06:03:27 UTC |
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Update Date | 2021-09-26 22:48:55 UTC |
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HMDB ID | HMDB0242295 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | (16R,17R)-3-Cyclopentyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16,17-diol |
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Description | 5-(cyclopentyloxy)-14-ethynyl-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-triene-13,14-diol belongs to the class of organic compounds known as estrane steroids. These are steroids with a structure based on the estrane skeleton. Based on a literature review very few articles have been published on 5-(cyclopentyloxy)-14-ethynyl-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-triene-13,14-diol. This compound has been identified in human blood as reported by (PMID: 31557052 ). (16r,17r)-3-cyclopentyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthrene-16,17-diol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (16R,17R)-3-Cyclopentyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16,17-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=C3C=CC(OC3CCCC3)=C4)C1CC(O)C2(O)C#C InChI=1S/C25H32O3/c1-3-25(27)23(26)15-22-21-10-8-16-14-18(28-17-6-4-5-7-17)9-11-19(16)20(21)12-13-24(22,25)2/h1,9,11,14,17,20-23,26-27H,4-8,10,12-13,15H2,2H3 |
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Synonyms | Value | Source |
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EE3cpe | MeSH, HMDB | 17 alpha-Ethinylestriol 3-cyclopentyl ether | MeSH, HMDB | 17 alpha-Ethynylestriol 3-cyclopentyl ether | MeSH, HMDB | Lilly 49825 | MeSH, HMDB | Nylestriol | MeSH, HMDB |
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Chemical Formula | C25H32O3 |
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Average Molecular Weight | 380.528 |
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Monoisotopic Molecular Weight | 380.23514489 |
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IUPAC Name | 5-(cyclopentyloxy)-14-ethynyl-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-triene-13,14-diol |
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Traditional Name | 5-(cyclopentyloxy)-14-ethynyl-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-triene-13,14-diol |
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CAS Registry Number | Not Available |
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SMILES | CC12CCC3C(CCC4=C3C=CC(OC3CCCC3)=C4)C1CC(O)C2(O)C#C |
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InChI Identifier | InChI=1S/C25H32O3/c1-3-25(27)23(26)15-22-21-10-8-16-14-18(28-17-6-4-5-7-17)9-11-19(16)20(21)12-13-24(22,25)2/h1,9,11,14,17,20-23,26-27H,4-8,10,12-13,15H2,2H3 |
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InChI Key | CHZJRGNDJLJLAW-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as estrane steroids. These are steroids with a structure based on the estrane 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 | Estrane steroids |
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Direct Parent | Estrane steroids |
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Alternative Parents | |
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Substituents | - Estrane-skeleton
- Hydroxysteroid
- 16-hydroxysteroid
- 17-hydroxysteroid
- Phenanthrene
- Tetralin
- Alkyl aryl ether
- Ynone
- Benzenoid
- Tertiary alcohol
- Cyclic alcohol
- Secondary alcohol
- 1,2-diol
- Ether
- Acetylide
- Organooxygen compound
- Alcohol
- 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 IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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(16R,17R)-3-Cyclopentyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16,17-diol,1TMS,isomer #1 | C#CC1(O)C(O[Si](C)(C)C)CC2C3CCC4=CC(OC5CCCC5)=CC=C4C3CCC21C | 3349.7 | Semi standard non polar | 33892256 | (16R,17R)-3-Cyclopentyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16,17-diol,1TMS,isomer #1 | C#CC1(O)C(O[Si](C)(C)C)CC2C3CCC4=CC(OC5CCCC5)=CC=C4C3CCC21C | 3230.3 | Standard non polar | 33892256 | (16R,17R)-3-Cyclopentyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16,17-diol,1TMS,isomer #1 | C#CC1(O)C(O[Si](C)(C)C)CC2C3CCC4=CC(OC5CCCC5)=CC=C4C3CCC21C | 3753.8 | Standard polar | 33892256 | (16R,17R)-3-Cyclopentyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16,17-diol,1TMS,isomer #2 | C#CC1(O[Si](C)(C)C)C(O)CC2C3CCC4=CC(OC5CCCC5)=CC=C4C3CCC21C | 3334.4 | Semi standard non polar | 33892256 | (16R,17R)-3-Cyclopentyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16,17-diol,1TMS,isomer #2 | C#CC1(O[Si](C)(C)C)C(O)CC2C3CCC4=CC(OC5CCCC5)=CC=C4C3CCC21C | 3262.7 | Standard non polar | 33892256 | (16R,17R)-3-Cyclopentyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16,17-diol,1TMS,isomer #2 | C#CC1(O[Si](C)(C)C)C(O)CC2C3CCC4=CC(OC5CCCC5)=CC=C4C3CCC21C | 3679.7 | Standard polar | 33892256 | (16R,17R)-3-Cyclopentyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16,17-diol,2TMS,isomer #1 | C#CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)CC2C3CCC4=CC(OC5CCCC5)=CC=C4C3CCC21C | 3337.2 | Semi standard non polar | 33892256 | (16R,17R)-3-Cyclopentyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16,17-diol,2TMS,isomer #1 | C#CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)CC2C3CCC4=CC(OC5CCCC5)=CC=C4C3CCC21C | 3328.4 | Standard non polar | 33892256 | (16R,17R)-3-Cyclopentyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16,17-diol,2TMS,isomer #1 | C#CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)CC2C3CCC4=CC(OC5CCCC5)=CC=C4C3CCC21C | 3590.8 | Standard polar | 33892256 | (16R,17R)-3-Cyclopentyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16,17-diol,1TBDMS,isomer #1 | C#CC1(O)C(O[Si](C)(C)C(C)(C)C)CC2C3CCC4=CC(OC5CCCC5)=CC=C4C3CCC21C | 3591.0 | Semi standard non polar | 33892256 | (16R,17R)-3-Cyclopentyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16,17-diol,1TBDMS,isomer #1 | C#CC1(O)C(O[Si](C)(C)C(C)(C)C)CC2C3CCC4=CC(OC5CCCC5)=CC=C4C3CCC21C | 3501.4 | Standard non polar | 33892256 | (16R,17R)-3-Cyclopentyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16,17-diol,1TBDMS,isomer #1 | C#CC1(O)C(O[Si](C)(C)C(C)(C)C)CC2C3CCC4=CC(OC5CCCC5)=CC=C4C3CCC21C | 3912.0 | Standard polar | 33892256 | (16R,17R)-3-Cyclopentyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16,17-diol,1TBDMS,isomer #2 | C#CC1(O[Si](C)(C)C(C)(C)C)C(O)CC2C3CCC4=CC(OC5CCCC5)=CC=C4C3CCC21C | 3594.1 | Semi standard non polar | 33892256 | (16R,17R)-3-Cyclopentyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16,17-diol,1TBDMS,isomer #2 | C#CC1(O[Si](C)(C)C(C)(C)C)C(O)CC2C3CCC4=CC(OC5CCCC5)=CC=C4C3CCC21C | 3530.5 | Standard non polar | 33892256 | (16R,17R)-3-Cyclopentyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16,17-diol,1TBDMS,isomer #2 | C#CC1(O[Si](C)(C)C(C)(C)C)C(O)CC2C3CCC4=CC(OC5CCCC5)=CC=C4C3CCC21C | 3804.7 | Standard polar | 33892256 | (16R,17R)-3-Cyclopentyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16,17-diol,2TBDMS,isomer #1 | C#CC1(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC2C3CCC4=CC(OC5CCCC5)=CC=C4C3CCC21C | 3813.4 | Semi standard non polar | 33892256 | (16R,17R)-3-Cyclopentyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16,17-diol,2TBDMS,isomer #1 | C#CC1(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC2C3CCC4=CC(OC5CCCC5)=CC=C4C3CCC21C | 3824.4 | Standard non polar | 33892256 | (16R,17R)-3-Cyclopentyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16,17-diol,2TBDMS,isomer #1 | C#CC1(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC2C3CCC4=CC(OC5CCCC5)=CC=C4C3CCC21C | 3783.7 | 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 - (16R,17R)-3-Cyclopentyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16,17-diol GC-MS (Non-derivatized) - 70eV, Positive | splash10-004i-0094000000-44cb080d2e66471a3ef9 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (16R,17R)-3-Cyclopentyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16,17-diol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (16R,17R)-3-Cyclopentyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16,17-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 - (16R,17R)-3-Cyclopentyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16,17-diol 10V, Positive-QTOF | splash10-000t-1069000000-478fd86c8b190f641465 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (16R,17R)-3-Cyclopentyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16,17-diol 20V, Positive-QTOF | splash10-001s-1295000000-4eceece96345c4301779 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (16R,17R)-3-Cyclopentyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16,17-diol 40V, Positive-QTOF | splash10-016u-1694000000-2d6a91e383c42b3352e8 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (16R,17R)-3-Cyclopentyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16,17-diol 10V, Negative-QTOF | splash10-004i-0009000000-0b10c6ff06519d7a5bd9 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (16R,17R)-3-Cyclopentyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16,17-diol 20V, Negative-QTOF | splash10-004j-0049000000-3964062a5d3039a76c2d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (16R,17R)-3-Cyclopentyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16,17-diol 40V, Negative-QTOF | splash10-02t9-0193000000-83d23d2b4b9934eed933 | 2021-10-12 | Wishart Lab | View Spectrum |
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