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 22:03:57 UTC |
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Update Date | 2021-09-26 22:53:04 UTC |
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HMDB ID | HMDB0244946 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Pregn-4-en-20-yn-3-one, 17-hydroxy-2-(hydroxymethyl)-, (2alpha,17alpha)- |
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Description | Pregn-4-en-20-yn-3-one, 17-hydroxy-2-(hydroxymethyl)-, (2alpha,17alpha)- belongs to the class of organic compounds known as androgens and derivatives. These are 3-hydroxylated C19 steroid hormones. They are known to favor the development of masculine characteristics. They also show profound effects on scalp and body hair in humans. Based on a literature review very few articles have been published on Pregn-4-en-20-yn-3-one, 17-hydroxy-2-(hydroxymethyl)-, (2alpha,17alpha)-. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pregn-4-en-20-yn-3-one, 17-hydroxy-2-(hydroxymethyl)-, (2alpha,17alpha)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pregn-4-en-20-yn-3-one, 17-hydroxy-2-(hydroxymethyl)-, (2alpha,17alpha)- 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=CC(=O)C(CO)CC34C)C1CCC2(O)C#C InChI=1S/C22H30O3/c1-4-22(25)10-8-18-16-6-5-15-11-19(24)14(13-23)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,14,16-18,23,25H,5-10,12-13H2,2-3H3 |
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Synonyms | Not Available |
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Chemical Formula | C22H30O3 |
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Average Molecular Weight | 342.479 |
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Monoisotopic Molecular Weight | 342.219494826 |
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IUPAC Name | 14-ethynyl-14-hydroxy-4-(hydroxymethyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one |
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Traditional Name | 14-ethynyl-14-hydroxy-4-(hydroxymethyl)-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 | CC12CCC3C(CCC4=CC(=O)C(CO)CC34C)C1CCC2(O)C#C |
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InChI Identifier | InChI=1S/C22H30O3/c1-4-22(25)10-8-18-16-6-5-15-11-19(24)14(13-23)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,14,16-18,23,25H,5-10,12-13H2,2-3H3 |
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InChI Key | JGJFMZZHCOKXHX-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as androgens and derivatives. These are 3-hydroxylated C19 steroid hormones. They are known to favor the development of masculine characteristics. They also show profound effects on scalp and body hair in humans. |
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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 | Androstane steroids |
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Direct Parent | Androgens and derivatives |
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Alternative Parents | |
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Substituents | - Androgen-skeleton
- 3-oxo-delta-4-steroid
- 3-oxosteroid
- 17-hydroxysteroid
- Hydroxysteroid
- Oxosteroid
- Delta-4-steroid
- Cyclohexenone
- Ynone
- Cyclic alcohol
- Tertiary alcohol
- Cyclic ketone
- Ketone
- Acetylide
- Primary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- 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 | | Show more...
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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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Pregn-4-en-20-yn-3-one, 17-hydroxy-2-(hydroxymethyl)-, (2alpha,17alpha)-,3TMS,isomer #1 | C#CC1(O[Si](C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C)=C(CO[Si](C)(C)C)CC4(C)C3CCC21C | 3090.8 | Semi standard non polar | 33892256 | Pregn-4-en-20-yn-3-one, 17-hydroxy-2-(hydroxymethyl)-, (2alpha,17alpha)-,3TMS,isomer #1 | C#CC1(O[Si](C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C)=C(CO[Si](C)(C)C)CC4(C)C3CCC21C | 3120.1 | Standard non polar | 33892256 | Pregn-4-en-20-yn-3-one, 17-hydroxy-2-(hydroxymethyl)-, (2alpha,17alpha)-,3TMS,isomer #1 | C#CC1(O[Si](C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C)=C(CO[Si](C)(C)C)CC4(C)C3CCC21C | 3341.2 | Standard polar | 33892256 | Pregn-4-en-20-yn-3-one, 17-hydroxy-2-(hydroxymethyl)-, (2alpha,17alpha)-,3TBDMS,isomer #1 | C#CC1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=C(CO[Si](C)(C)C(C)(C)C)CC4(C)C3CCC21C | 3778.4 | Semi standard non polar | 33892256 | Pregn-4-en-20-yn-3-one, 17-hydroxy-2-(hydroxymethyl)-, (2alpha,17alpha)-,3TBDMS,isomer #1 | C#CC1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=C(CO[Si](C)(C)C(C)(C)C)CC4(C)C3CCC21C | 3829.6 | Standard non polar | 33892256 | Pregn-4-en-20-yn-3-one, 17-hydroxy-2-(hydroxymethyl)-, (2alpha,17alpha)-,3TBDMS,isomer #1 | C#CC1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=C(CO[Si](C)(C)C(C)(C)C)CC4(C)C3CCC21C | 3587.8 | Standard polar | 33892256 |
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Spectra |
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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 - Pregn-4-en-20-yn-3-one, 17-hydroxy-2-(hydroxymethyl)-, (2alpha,17alpha)- GC-MS (Non-derivatized) - 70eV, Positive | splash10-03fr-0297000000-ace1779e223fc38113bc | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Pregn-4-en-20-yn-3-one, 17-hydroxy-2-(hydroxymethyl)-, (2alpha,17alpha)- GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Pregn-4-en-20-yn-3-one, 17-hydroxy-2-(hydroxymethyl)-, (2alpha,17alpha)- GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Pregn-4-en-20-yn-3-one, 17-hydroxy-2-(hydroxymethyl)-, (2alpha,17alpha)- GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Pregn-4-en-20-yn-3-one, 17-hydroxy-2-(hydroxymethyl)-, (2alpha,17alpha)- GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Pregn-4-en-20-yn-3-one, 17-hydroxy-2-(hydroxymethyl)-, (2alpha,17alpha)- GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Pregn-4-en-20-yn-3-one, 17-hydroxy-2-(hydroxymethyl)-, (2alpha,17alpha)- GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Pregn-4-en-20-yn-3-one, 17-hydroxy-2-(hydroxymethyl)-, (2alpha,17alpha)- GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Pregn-4-en-20-yn-3-one, 17-hydroxy-2-(hydroxymethyl)-, (2alpha,17alpha)- GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Pregn-4-en-20-yn-3-one, 17-hydroxy-2-(hydroxymethyl)-, (2alpha,17alpha)- GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Pregn-4-en-20-yn-3-one, 17-hydroxy-2-(hydroxymethyl)-, (2alpha,17alpha)- GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Pregn-4-en-20-yn-3-one, 17-hydroxy-2-(hydroxymethyl)-, (2alpha,17alpha)- GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Pregn-4-en-20-yn-3-one, 17-hydroxy-2-(hydroxymethyl)-, (2alpha,17alpha)- GC-MS (TBDMS_2_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Pregn-4-en-20-yn-3-one, 17-hydroxy-2-(hydroxymethyl)-, (2alpha,17alpha)- GC-MS (TBDMS_2_3) - 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 - Pregn-4-en-20-yn-3-one, 17-hydroxy-2-(hydroxymethyl)-, (2alpha,17alpha)- 10V, Positive-QTOF | splash10-002e-0059000000-dc941965d6dca562375d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pregn-4-en-20-yn-3-one, 17-hydroxy-2-(hydroxymethyl)-, (2alpha,17alpha)- 20V, Positive-QTOF | splash10-0002-0593000000-784047d7c0b97e2c5dc1 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pregn-4-en-20-yn-3-one, 17-hydroxy-2-(hydroxymethyl)-, (2alpha,17alpha)- 40V, Positive-QTOF | splash10-0kmi-0690000000-2dbd0b359a75ce0d0c9c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pregn-4-en-20-yn-3-one, 17-hydroxy-2-(hydroxymethyl)-, (2alpha,17alpha)- 10V, Negative-QTOF | splash10-0006-0009000000-66f44a17f5da0854e7b5 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pregn-4-en-20-yn-3-one, 17-hydroxy-2-(hydroxymethyl)-, (2alpha,17alpha)- 20V, Negative-QTOF | splash10-00di-0009000000-fdab05490fa4e62f16ff | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pregn-4-en-20-yn-3-one, 17-hydroxy-2-(hydroxymethyl)-, (2alpha,17alpha)- 40V, Negative-QTOF | splash10-06rm-0094000000-b3ecc243377b51c7115c | 2021-10-12 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Blood | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | 11672681 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 18770355 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]
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