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 21:58:05 UTC |
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Update Date | 2021-09-26 22:52:52 UTC |
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HMDB ID | HMDB0244838 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 19-Norprogesterone |
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Description | 14-acetyl-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety. Based on a literature review very few articles have been published on 14-acetyl-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 19-norprogesterone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 19-Norprogesterone 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 | CC(=O)C1CCC2C3CCC4=CC(=O)CCC4C3CCC12C InChI=1S/C20H28O2/c1-12(21)18-7-8-19-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h11,15-19H,3-10H2,1-2H3 |
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Synonyms | Not Available |
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Chemical Formula | C20H28O2 |
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Average Molecular Weight | 300.442 |
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Monoisotopic Molecular Weight | 300.208930142 |
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IUPAC Name | 14-acetyl-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one |
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Traditional Name | 14-acetyl-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)C1CCC2C3CCC4=CC(=O)CCC4C3CCC12C |
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InChI Identifier | InChI=1S/C20H28O2/c1-12(21)18-7-8-19-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h11,15-19H,3-10H2,1-2H3 |
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InChI Key | NVUUMOOKVFONOM-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety. |
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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 | Pregnane steroids |
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Direct Parent | Gluco/mineralocorticoids, progestogins and derivatives |
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Alternative Parents | |
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Substituents | - Progestogin-skeleton
- 20-oxosteroid
- Oxosteroid
- 3-oxosteroid
- 3-oxo-delta-4-steroid
- Delta-4-steroid
- Cyclohexenone
- Cyclic ketone
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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19-Norprogesterone,1TMS,isomer #1 | CC(O[Si](C)(C)C)=C1CCC2C3CCC4=CC(=O)CCC4C3CCC12C | 2820.3 | Semi standard non polar | 33892256 | 19-Norprogesterone,1TMS,isomer #1 | CC(O[Si](C)(C)C)=C1CCC2C3CCC4=CC(=O)CCC4C3CCC12C | 2709.0 | Standard non polar | 33892256 | 19-Norprogesterone,1TMS,isomer #1 | CC(O[Si](C)(C)C)=C1CCC2C3CCC4=CC(=O)CCC4C3CCC12C | 3100.9 | Standard polar | 33892256 | 19-Norprogesterone,1TMS,isomer #2 | CC(=O)C1CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4C3CCC12C | 2736.8 | Semi standard non polar | 33892256 | 19-Norprogesterone,1TMS,isomer #2 | CC(=O)C1CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4C3CCC12C | 2682.6 | Standard non polar | 33892256 | 19-Norprogesterone,1TMS,isomer #2 | CC(=O)C1CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4C3CCC12C | 3097.9 | Standard polar | 33892256 | 19-Norprogesterone,1TMS,isomer #3 | C=C(O[Si](C)(C)C)C1CCC2C3CCC4=CC(=O)CCC4C3CCC12C | 2818.7 | Semi standard non polar | 33892256 | 19-Norprogesterone,1TMS,isomer #3 | C=C(O[Si](C)(C)C)C1CCC2C3CCC4=CC(=O)CCC4C3CCC12C | 2687.9 | Standard non polar | 33892256 | 19-Norprogesterone,1TMS,isomer #3 | C=C(O[Si](C)(C)C)C1CCC2C3CCC4=CC(=O)CCC4C3CCC12C | 3185.5 | Standard polar | 33892256 | 19-Norprogesterone,2TMS,isomer #1 | CC(O[Si](C)(C)C)=C1CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4C3CCC12C | 2755.6 | Semi standard non polar | 33892256 | 19-Norprogesterone,2TMS,isomer #1 | CC(O[Si](C)(C)C)=C1CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4C3CCC12C | 2785.2 | Standard non polar | 33892256 | 19-Norprogesterone,2TMS,isomer #1 | CC(O[Si](C)(C)C)=C1CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4C3CCC12C | 3146.0 | Standard polar | 33892256 | 19-Norprogesterone,2TMS,isomer #2 | C=C(O[Si](C)(C)C)C1CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4C3CCC12C | 2717.5 | Semi standard non polar | 33892256 | 19-Norprogesterone,2TMS,isomer #2 | C=C(O[Si](C)(C)C)C1CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4C3CCC12C | 2767.8 | Standard non polar | 33892256 | 19-Norprogesterone,2TMS,isomer #2 | C=C(O[Si](C)(C)C)C1CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4C3CCC12C | 3229.2 | Standard polar | 33892256 | 19-Norprogesterone,1TBDMS,isomer #1 | CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4=CC(=O)CCC4C3CCC12C | 3079.1 | Semi standard non polar | 33892256 | 19-Norprogesterone,1TBDMS,isomer #1 | CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4=CC(=O)CCC4C3CCC12C | 2967.4 | Standard non polar | 33892256 | 19-Norprogesterone,1TBDMS,isomer #1 | CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4=CC(=O)CCC4C3CCC12C | 3270.0 | Standard polar | 33892256 | 19-Norprogesterone,1TBDMS,isomer #2 | CC(=O)C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4C3CCC12C | 2986.2 | Semi standard non polar | 33892256 | 19-Norprogesterone,1TBDMS,isomer #2 | CC(=O)C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4C3CCC12C | 2926.8 | Standard non polar | 33892256 | 19-Norprogesterone,1TBDMS,isomer #2 | CC(=O)C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4C3CCC12C | 3251.6 | Standard polar | 33892256 | 19-Norprogesterone,1TBDMS,isomer #3 | C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4=CC(=O)CCC4C3CCC12C | 3079.7 | Semi standard non polar | 33892256 | 19-Norprogesterone,1TBDMS,isomer #3 | C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4=CC(=O)CCC4C3CCC12C | 2954.2 | Standard non polar | 33892256 | 19-Norprogesterone,1TBDMS,isomer #3 | C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4=CC(=O)CCC4C3CCC12C | 3344.8 | Standard polar | 33892256 | 19-Norprogesterone,2TBDMS,isomer #1 | CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4C3CCC12C | 3249.4 | Semi standard non polar | 33892256 | 19-Norprogesterone,2TBDMS,isomer #1 | CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4C3CCC12C | 3255.8 | Standard non polar | 33892256 | 19-Norprogesterone,2TBDMS,isomer #1 | CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4C3CCC12C | 3372.2 | Standard polar | 33892256 | 19-Norprogesterone,2TBDMS,isomer #2 | C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4C3CCC12C | 3224.1 | Semi standard non polar | 33892256 | 19-Norprogesterone,2TBDMS,isomer #2 | C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4C3CCC12C | 3239.6 | Standard non polar | 33892256 | 19-Norprogesterone,2TBDMS,isomer #2 | C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4C3CCC12C | 3431.1 | Standard polar | 33892256 |
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