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 00:56:34 UTC |
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Update Date | 2021-09-26 22:57:41 UTC |
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HMDB ID | HMDB0247807 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 19-Nor-1-,25-dihydroxyvitamin D2 |
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Description | 19-Nor-1-,25-dihydroxyvitamin D2 belongs to the class of organic compounds known as vitamin d and derivatives. Vitamin D and derivatives are compounds containing a secosteroid backbone, usually secoergostane or secocholestane. Based on a literature review very few articles have been published on 19-Nor-1-,25-dihydroxyvitamin D2. This compound has been identified in human blood as reported by (PMID: 31557052 ). 19-nor-1-,25-dihydroxyvitamin d2 is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 19-Nor-1-,25-dihydroxyvitamin D2 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(C=CC(C)C(C)(C)O)C1CCC2C(CCCC12C)=CC=C1CC(O)CC(O)C1 InChI=1S/C27H44O3/c1-18(8-9-19(2)26(3,4)30)24-12-13-25-21(7-6-14-27(24,25)5)11-10-20-15-22(28)17-23(29)16-20/h8-11,18-19,22-25,28-30H,6-7,12-17H2,1-5H3 |
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Synonyms | Not Available |
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Chemical Formula | C27H44O3 |
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Average Molecular Weight | 416.646 |
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Monoisotopic Molecular Weight | 416.329045277 |
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IUPAC Name | 5-{2-[1-(6-hydroxy-5,6-dimethylhept-3-en-2-yl)-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}cyclohexane-1,3-diol |
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Traditional Name | 5-{2-[1-(6-hydroxy-5,6-dimethylhept-3-en-2-yl)-7a-methyl-hexahydro-1H-inden-4-ylidene]ethylidene}cyclohexane-1,3-diol |
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CAS Registry Number | Not Available |
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SMILES | CC(C=CC(C)C(C)(C)O)C1CCC2C(CCCC12C)=CC=C1CC(O)CC(O)C1 |
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InChI Identifier | InChI=1S/C27H44O3/c1-18(8-9-19(2)26(3,4)30)24-12-13-25-21(7-6-14-27(24,25)5)11-10-20-15-22(28)17-23(29)16-20/h8-11,18-19,22-25,28-30H,6-7,12-17H2,1-5H3 |
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InChI Key | BPKAHTKRCLCHEA-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as vitamin d and derivatives. Vitamin D and derivatives are compounds containing a secosteroid backbone, usually secoergostane or secocholestane. |
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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 | Vitamin D and derivatives |
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Direct Parent | Vitamin D and derivatives |
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Alternative Parents | |
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Substituents | - Triterpenoid
- Tertiary alcohol
- Cyclic alcohol
- Secondary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- 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 IndicesUnderivatized |
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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 - 19-Nor-1-,25-dihydroxyvitamin D2 GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-6039300000-b6081310cea649f9db6f | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 19-Nor-1-,25-dihydroxyvitamin D2 GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 19-Nor-1-,25-dihydroxyvitamin D2 GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 19-Nor-1-,25-dihydroxyvitamin D2 GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 19-Nor-1-,25-dihydroxyvitamin D2 GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 19-Nor-1-,25-dihydroxyvitamin D2 GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 19-Nor-1-,25-dihydroxyvitamin D2 GC-MS (TMS_3_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 19-Nor-1-,25-dihydroxyvitamin D2 GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 19-Nor-1-,25-dihydroxyvitamin D2 GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 19-Nor-1-,25-dihydroxyvitamin D2 GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 19-Nor-1-,25-dihydroxyvitamin D2 GC-MS (TBDMS_2_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 19-Nor-1-,25-dihydroxyvitamin D2 GC-MS (TBDMS_3_1) - 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 - 19-Nor-1-,25-dihydroxyvitamin D2 10V, Positive-QTOF | splash10-0ar1-0096200000-28b3fc3859268fbbb404 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 19-Nor-1-,25-dihydroxyvitamin D2 20V, Positive-QTOF | splash10-05i0-1093100000-fa19ecbae3ddfe8c28b4 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 19-Nor-1-,25-dihydroxyvitamin D2 40V, Positive-QTOF | splash10-00di-2950000000-f362bc54316154369839 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 19-Nor-1-,25-dihydroxyvitamin D2 10V, Negative-QTOF | splash10-014i-0001900000-718e3ec908d72a69ae1f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 19-Nor-1-,25-dihydroxyvitamin D2 20V, Negative-QTOF | splash10-014i-1006900000-233e735623b8fad31f71 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 19-Nor-1-,25-dihydroxyvitamin D2 40V, Negative-QTOF | splash10-03gl-1219200000-c0e33d3d4a2c10871bf1 | 2021-10-12 | Wishart Lab | View Spectrum |
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