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 00:47:41 UTC |
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Update Date | 2021-09-26 22:57:35 UTC |
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HMDB ID | HMDB0247723 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | a-Hydroxyprogesterone |
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Description | a-Hydroxyprogesterone 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 a-Hydroxyprogesterone. This compound has been identified in human blood as reported by (PMID: 31557052 ). A-hydroxyprogesterone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically a-Hydroxyprogesterone 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)CC(O)C4(C)C3CCC12C InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)11-19(24)21(13,3)18(15)8-9-20(16,17)2/h10,15-19,24H,4-9,11H2,1-3H3 |
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Synonyms | Not Available |
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Chemical Formula | C21H30O3 |
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Average Molecular Weight | 330.468 |
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Monoisotopic Molecular Weight | 330.219494826 |
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IUPAC Name | 14-acetyl-3-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one |
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Traditional Name | 14-acetyl-3-hydroxy-2,15-dimethyltetracyclo[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)CC(O)C4(C)C3CCC12C |
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InChI Identifier | InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)11-19(24)21(13,3)18(15)8-9-20(16,17)2/h10,15-19,24H,4-9,11H2,1-3H3 |
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InChI Key | AARNXMRADQFOEB-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
- 3-oxo-delta-4-steroid
- 3-oxosteroid
- 1-hydroxysteroid
- Oxosteroid
- Hydroxysteroid
- Delta-4-steroid
- Cyclohexenone
- Cyclic ketone
- Secondary alcohol
- Ketone
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Alcohol
- Organic oxide
- 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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a-Hydroxyprogesterone,2TMS,isomer #1 | CC(O[Si](C)(C)C)=C1CCC2C3CCC4=CC(=O)CC(O[Si](C)(C)C)C4(C)C3CCC12C | 3082.6 | Semi standard non polar | 33892256 | a-Hydroxyprogesterone,2TMS,isomer #1 | CC(O[Si](C)(C)C)=C1CCC2C3CCC4=CC(=O)CC(O[Si](C)(C)C)C4(C)C3CCC12C | 2945.4 | Standard non polar | 33892256 | a-Hydroxyprogesterone,2TMS,isomer #1 | CC(O[Si](C)(C)C)=C1CCC2C3CCC4=CC(=O)CC(O[Si](C)(C)C)C4(C)C3CCC12C | 3234.9 | Standard polar | 33892256 | a-Hydroxyprogesterone,2TMS,isomer #2 | CC(=O)C1CCC2C3CCC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)C4(C)C3CCC12C | 3003.9 | Semi standard non polar | 33892256 | a-Hydroxyprogesterone,2TMS,isomer #2 | CC(=O)C1CCC2C3CCC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)C4(C)C3CCC12C | 2928.3 | Standard non polar | 33892256 | a-Hydroxyprogesterone,2TMS,isomer #2 | CC(=O)C1CCC2C3CCC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)C4(C)C3CCC12C | 3230.5 | Standard polar | 33892256 | a-Hydroxyprogesterone,2TMS,isomer #3 | C=C(O[Si](C)(C)C)C1CCC2C3CCC4=CC(=O)CC(O[Si](C)(C)C)C4(C)C3CCC12C | 3025.6 | Semi standard non polar | 33892256 | a-Hydroxyprogesterone,2TMS,isomer #3 | C=C(O[Si](C)(C)C)C1CCC2C3CCC4=CC(=O)CC(O[Si](C)(C)C)C4(C)C3CCC12C | 2899.2 | Standard non polar | 33892256 | a-Hydroxyprogesterone,2TMS,isomer #3 | C=C(O[Si](C)(C)C)C1CCC2C3CCC4=CC(=O)CC(O[Si](C)(C)C)C4(C)C3CCC12C | 3307.8 | Standard polar | 33892256 | a-Hydroxyprogesterone,2TMS,isomer #4 | CC(O[Si](C)(C)C)=C1CCC2C3CCC4=CC(O[Si](C)(C)C)=CC(O)C4(C)C3CCC12C | 2982.8 | Semi standard non polar | 33892256 | a-Hydroxyprogesterone,2TMS,isomer #4 | CC(O[Si](C)(C)C)=C1CCC2C3CCC4=CC(O[Si](C)(C)C)=CC(O)C4(C)C3CCC12C | 2928.4 | Standard non polar | 33892256 | a-Hydroxyprogesterone,2TMS,isomer #4 | CC(O[Si](C)(C)C)=C1CCC2C3CCC4=CC(O[Si](C)(C)C)=CC(O)C4(C)C3CCC12C | 3318.3 | Standard polar | 33892256 | a-Hydroxyprogesterone,2TMS,isomer #5 | C=C(O[Si](C)(C)C)C1CCC2C3CCC4=CC(O[Si](C)(C)C)=CC(O)C4(C)C3CCC12C | 2938.1 | Semi standard non polar | 33892256 | a-Hydroxyprogesterone,2TMS,isomer #5 | C=C(O[Si](C)(C)C)C1CCC2C3CCC4=CC(O[Si](C)(C)C)=CC(O)C4(C)C3CCC12C | 2896.9 | Standard non polar | 33892256 | a-Hydroxyprogesterone,2TMS,isomer #5 | C=C(O[Si](C)(C)C)C1CCC2C3CCC4=CC(O[Si](C)(C)C)=CC(O)C4(C)C3CCC12C | 3392.9 | Standard polar | 33892256 | a-Hydroxyprogesterone,3TMS,isomer #1 | CC(O[Si](C)(C)C)=C1CCC2C3CCC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)C4(C)C3CCC12C | 3033.6 | Semi standard non polar | 33892256 | a-Hydroxyprogesterone,3TMS,isomer #1 | CC(O[Si](C)(C)C)=C1CCC2C3CCC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)C4(C)C3CCC12C | 2973.2 | Standard non polar | 33892256 | a-Hydroxyprogesterone,3TMS,isomer #1 | CC(O[Si](C)(C)C)=C1CCC2C3CCC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)C4(C)C3CCC12C | 3239.4 | Standard polar | 33892256 | a-Hydroxyprogesterone,3TMS,isomer #2 | C=C(O[Si](C)(C)C)C1CCC2C3CCC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)C4(C)C3CCC12C | 2936.8 | Semi standard non polar | 33892256 | a-Hydroxyprogesterone,3TMS,isomer #2 | C=C(O[Si](C)(C)C)C1CCC2C3CCC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)C4(C)C3CCC12C | 2950.3 | Standard non polar | 33892256 | a-Hydroxyprogesterone,3TMS,isomer #2 | C=C(O[Si](C)(C)C)C1CCC2C3CCC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)C4(C)C3CCC12C | 3301.9 | Standard polar | 33892256 | a-Hydroxyprogesterone,2TBDMS,isomer #1 | CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4=CC(=O)CC(O[Si](C)(C)C(C)(C)C)C4(C)C3CCC12C | 3545.5 | Semi standard non polar | 33892256 | a-Hydroxyprogesterone,2TBDMS,isomer #1 | CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4=CC(=O)CC(O[Si](C)(C)C(C)(C)C)C4(C)C3CCC12C | 3469.3 | Standard non polar | 33892256 | a-Hydroxyprogesterone,2TBDMS,isomer #1 | CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4=CC(=O)CC(O[Si](C)(C)C(C)(C)C)C4(C)C3CCC12C | 3486.1 | Standard polar | 33892256 | a-Hydroxyprogesterone,2TBDMS,isomer #2 | CC(=O)C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C4(C)C3CCC12C | 3481.4 | Semi standard non polar | 33892256 | a-Hydroxyprogesterone,2TBDMS,isomer #2 | CC(=O)C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C4(C)C3CCC12C | 3440.8 | Standard non polar | 33892256 | a-Hydroxyprogesterone,2TBDMS,isomer #2 | CC(=O)C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C4(C)C3CCC12C | 3470.8 | Standard polar | 33892256 | a-Hydroxyprogesterone,2TBDMS,isomer #3 | C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4=CC(=O)CC(O[Si](C)(C)C(C)(C)C)C4(C)C3CCC12C | 3499.6 | Semi standard non polar | 33892256 | a-Hydroxyprogesterone,2TBDMS,isomer #3 | C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4=CC(=O)CC(O[Si](C)(C)C(C)(C)C)C4(C)C3CCC12C | 3432.6 | Standard non polar | 33892256 | a-Hydroxyprogesterone,2TBDMS,isomer #3 | C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4=CC(=O)CC(O[Si](C)(C)C(C)(C)C)C4(C)C3CCC12C | 3535.2 | Standard polar | 33892256 | a-Hydroxyprogesterone,2TBDMS,isomer #4 | CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)C4(C)C3CCC12C | 3463.4 | Semi standard non polar | 33892256 | a-Hydroxyprogesterone,2TBDMS,isomer #4 | CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)C4(C)C3CCC12C | 3416.8 | Standard non polar | 33892256 | a-Hydroxyprogesterone,2TBDMS,isomer #4 | CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)C4(C)C3CCC12C | 3554.2 | Standard polar | 33892256 | a-Hydroxyprogesterone,2TBDMS,isomer #5 | C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)C4(C)C3CCC12C | 3425.0 | Semi standard non polar | 33892256 | a-Hydroxyprogesterone,2TBDMS,isomer #5 | C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)C4(C)C3CCC12C | 3394.2 | Standard non polar | 33892256 | a-Hydroxyprogesterone,2TBDMS,isomer #5 | C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)C4(C)C3CCC12C | 3609.0 | Standard polar | 33892256 | a-Hydroxyprogesterone,3TBDMS,isomer #1 | CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C4(C)C3CCC12C | 3686.0 | Semi standard non polar | 33892256 | a-Hydroxyprogesterone,3TBDMS,isomer #1 | CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C4(C)C3CCC12C | 3670.6 | Standard non polar | 33892256 | a-Hydroxyprogesterone,3TBDMS,isomer #1 | CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C4(C)C3CCC12C | 3527.8 | Standard polar | 33892256 | a-Hydroxyprogesterone,3TBDMS,isomer #2 | C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C4(C)C3CCC12C | 3631.3 | Semi standard non polar | 33892256 | a-Hydroxyprogesterone,3TBDMS,isomer #2 | C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C4(C)C3CCC12C | 3653.1 | Standard non polar | 33892256 | a-Hydroxyprogesterone,3TBDMS,isomer #2 | C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C4(C)C3CCC12C | 3560.0 | 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 - a-Hydroxyprogesterone GC-MS (Non-derivatized) - 70eV, Positive | splash10-000l-0292000000-c22c941dcf7b62105615 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - a-Hydroxyprogesterone GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - a-Hydroxyprogesterone GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - a-Hydroxyprogesterone GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - a-Hydroxyprogesterone GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - a-Hydroxyprogesterone GC-MS (TMS_1_4) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - a-Hydroxyprogesterone GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - a-Hydroxyprogesterone GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - a-Hydroxyprogesterone GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - a-Hydroxyprogesterone GC-MS (TBDMS_1_4) - 70eV, Positive | Not Available | 2021-11-03 | 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 - a-Hydroxyprogesterone 10V, Positive-QTOF | splash10-001i-0009000000-e9d8b1906550f20798ff | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - a-Hydroxyprogesterone 20V, Positive-QTOF | splash10-03ej-1497000000-add9998aeb9db3c2048f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - a-Hydroxyprogesterone 40V, Positive-QTOF | splash10-0a4i-2910000000-8e201d897456167e06d0 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - a-Hydroxyprogesterone 10V, Negative-QTOF | splash10-004i-0009000000-3acdbd949ad93c49c37e | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - a-Hydroxyprogesterone 20V, Negative-QTOF | splash10-004r-0049000000-33377a508a220442d746 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - a-Hydroxyprogesterone 40V, Negative-QTOF | splash10-0ufs-0097000000-b8cbc4df28cfaa6f2eb9 | 2021-10-12 | Wishart Lab | View Spectrum |
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