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 22:22:52 UTC |
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Update Date | 2021-09-26 23:17:18 UTC |
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HMDB ID | HMDB0259631 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 7-beta-Hydroxyepiandrosterone |
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Description | AC1NOQ9M 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. AC1NOQ9M is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). 7-beta-hydroxyepiandrosterone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 7-beta-Hydroxyepiandrosterone 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(C1CCC2=O)C(O)CC1CC(O)CCC31C InChI=1S/C19H30O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h11-15,17,20-21H,3-10H2,1-2H3 |
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Synonyms | Not Available |
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Chemical Formula | C19H30O3 |
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Average Molecular Weight | 306.446 |
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Monoisotopic Molecular Weight | 306.219494826 |
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IUPAC Name | 5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-one |
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Traditional Name | 5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-one |
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CAS Registry Number | Not Available |
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SMILES | CC12CCC3C(C1CCC2=O)C(O)CC1CC(O)CCC31C |
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InChI Identifier | InChI=1S/C19H30O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h11-15,17,20-21H,3-10H2,1-2H3 |
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InChI Key | VFPMCLQMAUVEHD-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-hydroxysteroid
- 7-hydroxysteroid
- Oxosteroid
- 17-oxosteroid
- Hydroxysteroid
- Cyclic alcohol
- Secondary alcohol
- Ketone
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Alcohol
- 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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7-beta-Hydroxyepiandrosterone,3TMS,isomer #1 | CC12CCC3C(C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC43C)C1CC=C2O[Si](C)(C)C | 2731.8 | Semi standard non polar | 33892256 | 7-beta-Hydroxyepiandrosterone,3TMS,isomer #1 | CC12CCC3C(C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC43C)C1CC=C2O[Si](C)(C)C | 2676.8 | Standard non polar | 33892256 | 7-beta-Hydroxyepiandrosterone,3TMS,isomer #1 | CC12CCC3C(C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC43C)C1CC=C2O[Si](C)(C)C | 2979.3 | Standard polar | 33892256 | 7-beta-Hydroxyepiandrosterone,3TBDMS,isomer #1 | CC12CCC3C(C(O[Si](C)(C)C(C)(C)C)CC4CC(O[Si](C)(C)C(C)(C)C)CCC43C)C1CC=C2O[Si](C)(C)C(C)(C)C | 3422.1 | Semi standard non polar | 33892256 | 7-beta-Hydroxyepiandrosterone,3TBDMS,isomer #1 | CC12CCC3C(C(O[Si](C)(C)C(C)(C)C)CC4CC(O[Si](C)(C)C(C)(C)C)CCC43C)C1CC=C2O[Si](C)(C)C(C)(C)C | 3066.0 | Standard non polar | 33892256 | 7-beta-Hydroxyepiandrosterone,3TBDMS,isomer #1 | CC12CCC3C(C(O[Si](C)(C)C(C)(C)C)CC4CC(O[Si](C)(C)C(C)(C)C)CCC43C)C1CC=C2O[Si](C)(C)C(C)(C)C | 3276.1 | 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 - 7-beta-Hydroxyepiandrosterone GC-MS (Non-derivatized) - 70eV, Positive | splash10-03di-0490000000-391341608afe63e9b89a | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-beta-Hydroxyepiandrosterone GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-beta-Hydroxyepiandrosterone GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-beta-Hydroxyepiandrosterone GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-beta-Hydroxyepiandrosterone GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-beta-Hydroxyepiandrosterone GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-beta-Hydroxyepiandrosterone GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-beta-Hydroxyepiandrosterone GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-beta-Hydroxyepiandrosterone GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-beta-Hydroxyepiandrosterone GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-beta-Hydroxyepiandrosterone GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-beta-Hydroxyepiandrosterone GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-beta-Hydroxyepiandrosterone GC-MS (TBDMS_2_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-beta-Hydroxyepiandrosterone GC-MS (TBDMS_2_3) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum |
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