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 21:20:12 UTC |
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Update Date | 2021-09-26 22:51:42 UTC |
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HMDB ID | HMDB0244152 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 1,25-Dihydroxy-16-ene-vitamin D3 |
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Description | 1,25-Dihydroxy-16-ene-vitamin D3 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 1,25-Dihydroxy-16-ene-vitamin D3. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,25-dihydroxy-16-ene-vitamin d3 is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,25-Dihydroxy-16-ene-vitamin D3 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(CCCC(C)(C)O)C1=CCC2C(CCCC12C)=CCC1C=C(O)CC(O)C1=C InChI=1S/C27H42O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10,12,16,18,21,24-25,28-30H,2,6-9,11,13-15,17H2,1,3-5H3 |
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Synonyms | Not Available |
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Chemical Formula | C27H42O3 |
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Average Molecular Weight | 414.63 |
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Monoisotopic Molecular Weight | 414.313395212 |
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IUPAC Name | 5-{2-[3-(6-hydroxy-6-methylheptan-2-yl)-3a-methyl-3a,4,5,6,7,7a-hexahydro-1H-inden-7-ylidene]ethyl}-6-methylidenecyclohex-3-ene-1,3-diol |
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Traditional Name | 5-{2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethyl}-6-methylidenecyclohex-3-ene-1,3-diol |
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CAS Registry Number | Not Available |
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SMILES | CC(CCCC(C)(C)O)C1=CCC2C(CCCC12C)=CCC1C=C(O)CC(O)C1=C |
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InChI Identifier | InChI=1S/C27H42O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10,12,16,18,21,24-25,28-30H,2,6-9,11,13-15,17H2,1,3-5H3 |
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InChI Key | CZBGBNZNGSRTCH-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
- Secondary alcohol
- Enol
- 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 SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M-2H]- | 236.087 | 30932474 | DeepCCS | [M+Na]+ | 211.435 | 30932474 |
Predicted 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 - 1,25-Dihydroxy-16-ene-vitamin D3 GC-MS (Non-derivatized) - 70eV, Positive | splash10-052b-3129000000-c8e5f371c9c03ec3d35b | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,25-Dihydroxy-16-ene-vitamin D3 GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,25-Dihydroxy-16-ene-vitamin D3 GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,25-Dihydroxy-16-ene-vitamin D3 GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,25-Dihydroxy-16-ene-vitamin D3 GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,25-Dihydroxy-16-ene-vitamin D3 GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,25-Dihydroxy-16-ene-vitamin D3 GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,25-Dihydroxy-16-ene-vitamin D3 GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,25-Dihydroxy-16-ene-vitamin D3 GC-MS (TMS_3_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,25-Dihydroxy-16-ene-vitamin D3 GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,25-Dihydroxy-16-ene-vitamin D3 GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,25-Dihydroxy-16-ene-vitamin D3 GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,25-Dihydroxy-16-ene-vitamin D3 GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,25-Dihydroxy-16-ene-vitamin D3 GC-MS (TBDMS_2_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,25-Dihydroxy-16-ene-vitamin D3 GC-MS (TBDMS_2_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,25-Dihydroxy-16-ene-vitamin D3 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 - 1,25-Dihydroxy-16-ene-vitamin D3 10V, Positive-QTOF | splash10-00p1-0649100000-3a6495c937c8a819fb6a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,25-Dihydroxy-16-ene-vitamin D3 20V, Positive-QTOF | splash10-014r-4694100000-5421a06631b522db0b33 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,25-Dihydroxy-16-ene-vitamin D3 40V, Positive-QTOF | splash10-0bti-1941000000-2d3cb90a28125aa383e9 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,25-Dihydroxy-16-ene-vitamin D3 10V, Negative-QTOF | splash10-03di-0000900000-382bbcadd43c6789b832 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,25-Dihydroxy-16-ene-vitamin D3 20V, Negative-QTOF | splash10-03di-0305900000-1b31a5f3437a56c01ec4 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,25-Dihydroxy-16-ene-vitamin D3 40V, Negative-QTOF | splash10-03mi-1936400000-ffd3b038e50f393fbf19 | 2021-10-12 | Wishart Lab | View Spectrum |
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