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 21:49:03 UTC |
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Update Date | 2021-09-26 22:52:35 UTC |
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HMDB ID | HMDB0244673 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 15-Hydroxytestosterone |
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Description | 15-Hydroxytestosterone 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 15-Hydroxytestosterone. This compound has been identified in human blood as reported by (PMID: 31557052 ). 15-hydroxytestosterone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 15-Hydroxytestosterone 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)CCC34C)C1C(O)CC2O InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)16(22)10-15(21)17(13)19/h9,13-17,21-22H,3-8,10H2,1-2H3 |
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Synonyms | Not Available |
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Chemical Formula | C19H28O3 |
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Average Molecular Weight | 304.43 |
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Monoisotopic Molecular Weight | 304.203844762 |
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IUPAC Name | 12,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one |
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Traditional Name | 12,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one |
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CAS Registry Number | Not Available |
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SMILES | CC12CCC3C(CCC4=CC(=O)CCC34C)C1C(O)CC2O |
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InChI Identifier | InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)16(22)10-15(21)17(13)19/h9,13-17,21-22H,3-8,10H2,1-2H3 |
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InChI Key | KYGUQDTWUBBBSD-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
- Oxosteroid
- 15-hydroxysteroid
- Hydroxysteroid
- Delta-4-steroid
- Cyclohexenone
- Cyclic alcohol
- Cyclic ketone
- Secondary alcohol
- Ketone
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Alcohol
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic compounds |
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External Descriptors | |
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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 IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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15-Hydroxytestosterone,1TMS,isomer #3 | CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2CCC2(C)C(O)CC(O)C12 | 2814.2 | Semi standard non polar | 33892256 | 15-Hydroxytestosterone,1TMS,isomer #3 | CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2CCC2(C)C(O)CC(O)C12 | 2782.8 | Standard non polar | 33892256 | 15-Hydroxytestosterone,1TMS,isomer #3 | CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2CCC2(C)C(O)CC(O)C12 | 3209.9 | Standard polar | 33892256 | 15-Hydroxytestosterone,2TMS,isomer #1 | CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C12 | 2933.2 | Semi standard non polar | 33892256 | 15-Hydroxytestosterone,2TMS,isomer #1 | CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C12 | 2798.8 | Standard non polar | 33892256 | 15-Hydroxytestosterone,2TMS,isomer #1 | CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C12 | 3084.2 | Standard polar | 33892256 | 15-Hydroxytestosterone,2TMS,isomer #2 | CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2CCC2(C)C(O)CC(O[Si](C)(C)C)C12 | 2836.7 | Semi standard non polar | 33892256 | 15-Hydroxytestosterone,2TMS,isomer #2 | CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2CCC2(C)C(O)CC(O[Si](C)(C)C)C12 | 2834.9 | Standard non polar | 33892256 | 15-Hydroxytestosterone,2TMS,isomer #2 | CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2CCC2(C)C(O)CC(O[Si](C)(C)C)C12 | 3200.4 | Standard polar | 33892256 | 15-Hydroxytestosterone,2TMS,isomer #3 | CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2CCC2(C)C(O[Si](C)(C)C)CC(O)C12 | 2875.2 | Semi standard non polar | 33892256 | 15-Hydroxytestosterone,2TMS,isomer #3 | CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2CCC2(C)C(O[Si](C)(C)C)CC(O)C12 | 2863.0 | Standard non polar | 33892256 | 15-Hydroxytestosterone,2TMS,isomer #3 | CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2CCC2(C)C(O[Si](C)(C)C)CC(O)C12 | 3152.0 | Standard polar | 33892256 | 15-Hydroxytestosterone,3TMS,isomer #1 | CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2CCC2(C)C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C12 | 2800.9 | Semi standard non polar | 33892256 | 15-Hydroxytestosterone,3TMS,isomer #1 | CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2CCC2(C)C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C12 | 2832.8 | Standard non polar | 33892256 | 15-Hydroxytestosterone,3TMS,isomer #1 | CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2CCC2(C)C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C12 | 3084.8 | Standard polar | 33892256 | 15-Hydroxytestosterone,1TBDMS,isomer #3 | CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2CCC2(C)C(O)CC(O)C12 | 3082.9 | Semi standard non polar | 33892256 | 15-Hydroxytestosterone,1TBDMS,isomer #3 | CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2CCC2(C)C(O)CC(O)C12 | 3027.5 | Standard non polar | 33892256 | 15-Hydroxytestosterone,1TBDMS,isomer #3 | CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2CCC2(C)C(O)CC(O)C12 | 3378.2 | Standard polar | 33892256 | 15-Hydroxytestosterone,2TBDMS,isomer #1 | CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C12 | 3425.9 | Semi standard non polar | 33892256 | 15-Hydroxytestosterone,2TBDMS,isomer #1 | CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C12 | 3377.7 | Standard non polar | 33892256 | 15-Hydroxytestosterone,2TBDMS,isomer #1 | CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C12 | 3338.7 | Standard polar | 33892256 | 15-Hydroxytestosterone,2TBDMS,isomer #2 | CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2CCC2(C)C(O)CC(O[Si](C)(C)C(C)(C)C)C12 | 3334.2 | Semi standard non polar | 33892256 | 15-Hydroxytestosterone,2TBDMS,isomer #2 | CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2CCC2(C)C(O)CC(O[Si](C)(C)C(C)(C)C)C12 | 3337.4 | Standard non polar | 33892256 | 15-Hydroxytestosterone,2TBDMS,isomer #2 | CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2CCC2(C)C(O)CC(O[Si](C)(C)C(C)(C)C)C12 | 3446.8 | Standard polar | 33892256 | 15-Hydroxytestosterone,3TBDMS,isomer #1 | CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C12 | 3496.3 | Semi standard non polar | 33892256 | 15-Hydroxytestosterone,3TBDMS,isomer #1 | CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C12 | 3535.2 | Standard non polar | 33892256 | 15-Hydroxytestosterone,3TBDMS,isomer #1 | CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C12 | 3379.1 | 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 - 15-Hydroxytestosterone GC-MS (Non-derivatized) - 70eV, Positive | splash10-0c2i-0290000000-fd7e1261d6cc89e50300 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 15-Hydroxytestosterone GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 15-Hydroxytestosterone GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 15-Hydroxytestosterone GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 15-Hydroxytestosterone GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 15-Hydroxytestosterone GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 15-Hydroxytestosterone GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 15-Hydroxytestosterone 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 - 15-Hydroxytestosterone 10V, Positive-QTOF | splash10-0a4i-0039000000-2a7cf3f44ed7277675de | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 15-Hydroxytestosterone 20V, Positive-QTOF | splash10-0bvr-0492000000-19329a16cb5317464e4b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 15-Hydroxytestosterone 40V, Positive-QTOF | splash10-08gu-3910000000-ca6050930d5620198e8a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 15-Hydroxytestosterone 10V, Negative-QTOF | splash10-0udi-0009000000-93986d59045cc7fce551 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 15-Hydroxytestosterone 20V, Negative-QTOF | splash10-0udi-0029000000-efb30b76518f83aab714 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 15-Hydroxytestosterone 40V, Negative-QTOF | splash10-0udi-0296000000-2c35665afe4a63cd9852 | 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 | 2736723 |
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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 | 3496462 |
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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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