Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-08-31 18:52:33 UTC |
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Update Date | 2021-09-26 22:48:58 UTC |
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HMDB ID | HMDB0242499 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | (22E)-(24R)-1alpha,24-Dihydroxy-26,27-cyclo-22,23-didehydro-20-epivitamin D3/(22E)-(24R)-1alpha,24-dihydroxy-26,27-cyclo-22,23-didehydro-20-epicholecalciferol |
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Description | 5-{2-[1-(5-cyclopropyl-5-hydroxypent-3-en-2-yl)-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol 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 5-{2-[1-(5-cyclopropyl-5-hydroxypent-3-en-2-yl)-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol. This compound has been identified in human blood as reported by (PMID: 31557052 ). (22e)-(24r)-1alpha,24-dihydroxy-26,27-cyclo-22,23-didehydro-20-epivitamin d3/(22e)-(24r)-1alpha,24-dihydroxy-26,27-cyclo-22,23-didehydro-20-epicholecalciferol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (22E)-(24R)-1alpha,24-Dihydroxy-26,27-cyclo-22,23-didehydro-20-epivitamin D3/(22E)-(24R)-1alpha,24-dihydroxy-26,27-cyclo-22,23-didehydro-20-epicholecalciferol 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(O)C1CC1)C1CCC2C(CCCC12C)=CC=C1CC(O)CC(O)C1=C InChI=1S/C27H40O3/c1-17(6-13-25(29)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-10-21-15-22(28)16-26(30)18(21)2/h6-7,10,13,17,20,22-26,28-30H,2,4-5,8-9,11-12,14-16H2,1,3H3 |
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Synonyms | Value | Source |
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(22E)-(24R)-1a,24-Dihydroxy-26,27-cyclo-22,23-didehydro-20-epivitamin D3/(22E)-(24R)-1a,24-dihydroxy-26,27-cyclo-22,23-didehydro-20-epicholecalciferol | Generator, HMDB | (22E)-(24R)-1Α,24-dihydroxy-26,27-cyclo-22,23-didehydro-20-epivitamin D3/(22E)-(24R)-1α,24-dihydroxy-26,27-cyclo-22,23-didehydro-20-epicholecalciferol | Generator, HMDB |
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Chemical Formula | C27H40O3 |
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Average Molecular Weight | 412.614 |
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Monoisotopic Molecular Weight | 412.297745148 |
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IUPAC Name | 5-{2-[1-(5-cyclopropyl-5-hydroxypent-3-en-2-yl)-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol |
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Traditional Name | 5-{2-[1-(5-cyclopropyl-5-hydroxypent-3-en-2-yl)-7a-methyl-hexahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol |
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CAS Registry Number | Not Available |
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SMILES | CC(C=CC(O)C1CC1)C1CCC2C(CCCC12C)=CC=C1CC(O)CC(O)C1=C |
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InChI Identifier | InChI=1S/C27H40O3/c1-17(6-13-25(29)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-10-21-15-22(28)16-26(30)18(21)2/h6-7,10,13,17,20,22-26,28-30H,2,4-5,8-9,11-12,14-16H2,1,3H3 |
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InChI Key | LWQQLNNNIPYSNX-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
- 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 IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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(22E)-(24R)-1alpha,24-Dihydroxy-26,27-cyclo-22,23-didehydro-20-epivitamin D3/(22E)-(24R)-1alpha,24-dihydroxy-26,27-cyclo-22,23-didehydro-20-epicholecalciferol,1TBDMS,isomer #2 | C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)C=CC(O)C2CC2)CC(O[Si](C)(C)C(C)(C)C)CC1O | 3765.8 | Semi standard non polar | 33892256 | (22E)-(24R)-1alpha,24-Dihydroxy-26,27-cyclo-22,23-didehydro-20-epivitamin D3/(22E)-(24R)-1alpha,24-dihydroxy-26,27-cyclo-22,23-didehydro-20-epicholecalciferol,1TBDMS,isomer #2 | C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)C=CC(O)C2CC2)CC(O[Si](C)(C)C(C)(C)C)CC1O | 3556.9 | Standard non polar | 33892256 | (22E)-(24R)-1alpha,24-Dihydroxy-26,27-cyclo-22,23-didehydro-20-epivitamin D3/(22E)-(24R)-1alpha,24-dihydroxy-26,27-cyclo-22,23-didehydro-20-epicholecalciferol,1TBDMS,isomer #2 | C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)C=CC(O)C2CC2)CC(O[Si](C)(C)C(C)(C)C)CC1O | 4136.4 | Standard polar | 33892256 | (22E)-(24R)-1alpha,24-Dihydroxy-26,27-cyclo-22,23-didehydro-20-epivitamin D3/(22E)-(24R)-1alpha,24-dihydroxy-26,27-cyclo-22,23-didehydro-20-epicholecalciferol,1TBDMS,isomer #3 | C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)C=CC(O)C2CC2)CC(O)CC1O[Si](C)(C)C(C)(C)C | 3794.9 | Semi standard non polar | 33892256 | (22E)-(24R)-1alpha,24-Dihydroxy-26,27-cyclo-22,23-didehydro-20-epivitamin D3/(22E)-(24R)-1alpha,24-dihydroxy-26,27-cyclo-22,23-didehydro-20-epicholecalciferol,1TBDMS,isomer #3 | C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)C=CC(O)C2CC2)CC(O)CC1O[Si](C)(C)C(C)(C)C | 3557.6 | Standard non polar | 33892256 | (22E)-(24R)-1alpha,24-Dihydroxy-26,27-cyclo-22,23-didehydro-20-epivitamin D3/(22E)-(24R)-1alpha,24-dihydroxy-26,27-cyclo-22,23-didehydro-20-epicholecalciferol,1TBDMS,isomer #3 | C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)C=CC(O)C2CC2)CC(O)CC1O[Si](C)(C)C(C)(C)C | 4121.2 | Standard polar | 33892256 | (22E)-(24R)-1alpha,24-Dihydroxy-26,27-cyclo-22,23-didehydro-20-epivitamin D3/(22E)-(24R)-1alpha,24-dihydroxy-26,27-cyclo-22,23-didehydro-20-epicholecalciferol,2TBDMS,isomer #1 | C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)C=CC(O[Si](C)(C)C(C)(C)C)C2CC2)CC(O[Si](C)(C)C(C)(C)C)CC1O | 3993.5 | Semi standard non polar | 33892256 | (22E)-(24R)-1alpha,24-Dihydroxy-26,27-cyclo-22,23-didehydro-20-epivitamin D3/(22E)-(24R)-1alpha,24-dihydroxy-26,27-cyclo-22,23-didehydro-20-epicholecalciferol,2TBDMS,isomer #1 | C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)C=CC(O[Si](C)(C)C(C)(C)C)C2CC2)CC(O[Si](C)(C)C(C)(C)C)CC1O | 3890.3 | Standard non polar | 33892256 | (22E)-(24R)-1alpha,24-Dihydroxy-26,27-cyclo-22,23-didehydro-20-epivitamin D3/(22E)-(24R)-1alpha,24-dihydroxy-26,27-cyclo-22,23-didehydro-20-epicholecalciferol,2TBDMS,isomer #1 | C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)C=CC(O[Si](C)(C)C(C)(C)C)C2CC2)CC(O[Si](C)(C)C(C)(C)C)CC1O | 4041.9 | Standard polar | 33892256 | (22E)-(24R)-1alpha,24-Dihydroxy-26,27-cyclo-22,23-didehydro-20-epivitamin D3/(22E)-(24R)-1alpha,24-dihydroxy-26,27-cyclo-22,23-didehydro-20-epicholecalciferol,2TBDMS,isomer #2 | C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)C=CC(O[Si](C)(C)C(C)(C)C)C2CC2)CC(O)CC1O[Si](C)(C)C(C)(C)C | 3983.7 | Semi standard non polar | 33892256 | (22E)-(24R)-1alpha,24-Dihydroxy-26,27-cyclo-22,23-didehydro-20-epivitamin D3/(22E)-(24R)-1alpha,24-dihydroxy-26,27-cyclo-22,23-didehydro-20-epicholecalciferol,2TBDMS,isomer #2 | C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)C=CC(O[Si](C)(C)C(C)(C)C)C2CC2)CC(O)CC1O[Si](C)(C)C(C)(C)C | 3904.4 | Standard non polar | 33892256 | (22E)-(24R)-1alpha,24-Dihydroxy-26,27-cyclo-22,23-didehydro-20-epivitamin D3/(22E)-(24R)-1alpha,24-dihydroxy-26,27-cyclo-22,23-didehydro-20-epicholecalciferol,2TBDMS,isomer #2 | C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)C=CC(O[Si](C)(C)C(C)(C)C)C2CC2)CC(O)CC1O[Si](C)(C)C(C)(C)C | 4026.2 | Standard polar | 33892256 | (22E)-(24R)-1alpha,24-Dihydroxy-26,27-cyclo-22,23-didehydro-20-epivitamin D3/(22E)-(24R)-1alpha,24-dihydroxy-26,27-cyclo-22,23-didehydro-20-epicholecalciferol,2TBDMS,isomer #3 | C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)C=CC(O)C2CC2)CC(O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C | 3991.4 | Semi standard non polar | 33892256 | (22E)-(24R)-1alpha,24-Dihydroxy-26,27-cyclo-22,23-didehydro-20-epivitamin D3/(22E)-(24R)-1alpha,24-dihydroxy-26,27-cyclo-22,23-didehydro-20-epicholecalciferol,2TBDMS,isomer #3 | C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)C=CC(O)C2CC2)CC(O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C | 3894.2 | Standard non polar | 33892256 | (22E)-(24R)-1alpha,24-Dihydroxy-26,27-cyclo-22,23-didehydro-20-epivitamin D3/(22E)-(24R)-1alpha,24-dihydroxy-26,27-cyclo-22,23-didehydro-20-epicholecalciferol,2TBDMS,isomer #3 | C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)C=CC(O)C2CC2)CC(O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C | 4113.4 | 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 - (22E)-(24R)-1alpha,24-Dihydroxy-26,27-cyclo-22,23-didehydro-20-epivitamin D3/(22E)-(24R)-1alpha,24-dihydroxy-26,27-cyclo-22,23-didehydro-20-epicholecalciferol GC-MS (Non-derivatized) - 70eV, Positive | splash10-00ke-2019000000-170f81c20329c724273c | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (22E)-(24R)-1alpha,24-Dihydroxy-26,27-cyclo-22,23-didehydro-20-epivitamin D3/(22E)-(24R)-1alpha,24-dihydroxy-26,27-cyclo-22,23-didehydro-20-epicholecalciferol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (22E)-(24R)-1alpha,24-Dihydroxy-26,27-cyclo-22,23-didehydro-20-epivitamin D3/(22E)-(24R)-1alpha,24-dihydroxy-26,27-cyclo-22,23-didehydro-20-epicholecalciferol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (22E)-(24R)-1alpha,24-Dihydroxy-26,27-cyclo-22,23-didehydro-20-epivitamin D3/(22E)-(24R)-1alpha,24-dihydroxy-26,27-cyclo-22,23-didehydro-20-epicholecalciferol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (22E)-(24R)-1alpha,24-Dihydroxy-26,27-cyclo-22,23-didehydro-20-epivitamin D3/(22E)-(24R)-1alpha,24-dihydroxy-26,27-cyclo-22,23-didehydro-20-epicholecalciferol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (22E)-(24R)-1alpha,24-Dihydroxy-26,27-cyclo-22,23-didehydro-20-epivitamin D3/(22E)-(24R)-1alpha,24-dihydroxy-26,27-cyclo-22,23-didehydro-20-epicholecalciferol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (22E)-(24R)-1alpha,24-Dihydroxy-26,27-cyclo-22,23-didehydro-20-epivitamin D3/(22E)-(24R)-1alpha,24-dihydroxy-26,27-cyclo-22,23-didehydro-20-epicholecalciferol GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (22E)-(24R)-1alpha,24-Dihydroxy-26,27-cyclo-22,23-didehydro-20-epivitamin D3/(22E)-(24R)-1alpha,24-dihydroxy-26,27-cyclo-22,23-didehydro-20-epicholecalciferol GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (22E)-(24R)-1alpha,24-Dihydroxy-26,27-cyclo-22,23-didehydro-20-epivitamin D3/(22E)-(24R)-1alpha,24-dihydroxy-26,27-cyclo-22,23-didehydro-20-epicholecalciferol GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (22E)-(24R)-1alpha,24-Dihydroxy-26,27-cyclo-22,23-didehydro-20-epivitamin D3/(22E)-(24R)-1alpha,24-dihydroxy-26,27-cyclo-22,23-didehydro-20-epicholecalciferol GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (22E)-(24R)-1alpha,24-Dihydroxy-26,27-cyclo-22,23-didehydro-20-epivitamin D3/(22E)-(24R)-1alpha,24-dihydroxy-26,27-cyclo-22,23-didehydro-20-epicholecalciferol GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (22E)-(24R)-1alpha,24-Dihydroxy-26,27-cyclo-22,23-didehydro-20-epivitamin D3/(22E)-(24R)-1alpha,24-dihydroxy-26,27-cyclo-22,23-didehydro-20-epicholecalciferol GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (22E)-(24R)-1alpha,24-Dihydroxy-26,27-cyclo-22,23-didehydro-20-epivitamin D3/(22E)-(24R)-1alpha,24-dihydroxy-26,27-cyclo-22,23-didehydro-20-epicholecalciferol GC-MS (TMS_3_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (22E)-(24R)-1alpha,24-Dihydroxy-26,27-cyclo-22,23-didehydro-20-epivitamin D3/(22E)-(24R)-1alpha,24-dihydroxy-26,27-cyclo-22,23-didehydro-20-epicholecalciferol GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (22E)-(24R)-1alpha,24-Dihydroxy-26,27-cyclo-22,23-didehydro-20-epivitamin D3/(22E)-(24R)-1alpha,24-dihydroxy-26,27-cyclo-22,23-didehydro-20-epicholecalciferol 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 - (22E)-(24R)-1alpha,24-Dihydroxy-26,27-cyclo-22,23-didehydro-20-epivitamin D3/(22E)-(24R)-1alpha,24-dihydroxy-26,27-cyclo-22,23-didehydro-20-epicholecalciferol 10V, Positive-QTOF | splash10-03fs-0239300000-de857c9b206398f11d75 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (22E)-(24R)-1alpha,24-Dihydroxy-26,27-cyclo-22,23-didehydro-20-epivitamin D3/(22E)-(24R)-1alpha,24-dihydroxy-26,27-cyclo-22,23-didehydro-20-epicholecalciferol 20V, Positive-QTOF | splash10-082i-1389200000-3d3a453adeac5cda5714 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (22E)-(24R)-1alpha,24-Dihydroxy-26,27-cyclo-22,23-didehydro-20-epivitamin D3/(22E)-(24R)-1alpha,24-dihydroxy-26,27-cyclo-22,23-didehydro-20-epicholecalciferol 40V, Positive-QTOF | splash10-0229-2693100000-93d993956e3855e69998 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (22E)-(24R)-1alpha,24-Dihydroxy-26,27-cyclo-22,23-didehydro-20-epivitamin D3/(22E)-(24R)-1alpha,24-dihydroxy-26,27-cyclo-22,23-didehydro-20-epicholecalciferol 10V, Negative-QTOF | splash10-03di-0000900000-7b99a6057fb360e47d26 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (22E)-(24R)-1alpha,24-Dihydroxy-26,27-cyclo-22,23-didehydro-20-epivitamin D3/(22E)-(24R)-1alpha,24-dihydroxy-26,27-cyclo-22,23-didehydro-20-epicholecalciferol 20V, Negative-QTOF | splash10-03di-1403900000-4985fff979b17241ba81 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (22E)-(24R)-1alpha,24-Dihydroxy-26,27-cyclo-22,23-didehydro-20-epivitamin D3/(22E)-(24R)-1alpha,24-dihydroxy-26,27-cyclo-22,23-didehydro-20-epicholecalciferol 40V, Negative-QTOF | splash10-0a6r-2719700000-04b077ff056b66074e09 | 2021-10-12 | Wishart Lab | View Spectrum |
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