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 18:48:03 UTC |
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Update Date | 2021-09-26 22:48:58 UTC |
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HMDB ID | HMDB0242498 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | (20S)-Hydroxyvitamin D3 |
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Description | (20S)-Hydroxyvitamin 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 a significant number of articles have been published on (20S)-Hydroxyvitamin D3. This compound has been identified in human blood as reported by (PMID: 31557052 ). (20s)-hydroxyvitamin d3 is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (20S)-Hydroxyvitamin 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(C)CCCC(C)(O)C1CCC2C(CCCC12C)=CC=C1CC(O)CCC1=C InChI=1S/C27H44O2/c1-19(2)8-6-17-27(5,29)25-15-14-24-21(9-7-16-26(24,25)4)11-12-22-18-23(28)13-10-20(22)3/h11-12,19,23-25,28-29H,3,6-10,13-18H2,1-2,4-5H3 |
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Synonyms | Not Available |
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Chemical Formula | C27H44O2 |
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Average Molecular Weight | 400.647 |
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Monoisotopic Molecular Weight | 400.334130657 |
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IUPAC Name | 3-{2-[1-(2-hydroxy-6-methylheptan-2-yl)-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol |
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Traditional Name | 3-{2-[1-(2-hydroxy-6-methylheptan-2-yl)-7a-methyl-hexahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol |
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CAS Registry Number | Not Available |
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SMILES | CC(C)CCCC(C)(O)C1CCC2C(CCCC12C)=CC=C1CC(O)CCC1=C |
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InChI Identifier | InChI=1S/C27H44O2/c1-19(2)8-6-17-27(5,29)25-15-14-24-21(9-7-16-26(24,25)4)11-12-22-18-23(28)13-10-20(22)3/h11-12,19,23-25,28-29H,3,6-10,13-18H2,1-2,4-5H3 |
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InChI Key | IQEQEOBGZMEDBQ-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 IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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(20S)-Hydroxyvitamin D3,1TMS,isomer #1 | C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)(CCCC(C)C)O[Si](C)(C)C | 3272.4 | Semi standard non polar | 33892256 | (20S)-Hydroxyvitamin D3,1TMS,isomer #1 | C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)(CCCC(C)C)O[Si](C)(C)C | 3101.9 | Standard non polar | 33892256 | (20S)-Hydroxyvitamin D3,1TMS,isomer #1 | C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)(CCCC(C)C)O[Si](C)(C)C | 3460.6 | Standard polar | 33892256 | (20S)-Hydroxyvitamin D3,1TMS,isomer #2 | C=C1CCC(O[Si](C)(C)C)CC1=CC=C1CCCC2(C)C1CCC2C(C)(O)CCCC(C)C | 3297.1 | Semi standard non polar | 33892256 | (20S)-Hydroxyvitamin D3,1TMS,isomer #2 | C=C1CCC(O[Si](C)(C)C)CC1=CC=C1CCCC2(C)C1CCC2C(C)(O)CCCC(C)C | 3127.8 | Standard non polar | 33892256 | (20S)-Hydroxyvitamin D3,1TMS,isomer #2 | C=C1CCC(O[Si](C)(C)C)CC1=CC=C1CCCC2(C)C1CCC2C(C)(O)CCCC(C)C | 3481.2 | Standard polar | 33892256 | (20S)-Hydroxyvitamin D3,2TMS,isomer #1 | C=C1CCC(O[Si](C)(C)C)CC1=CC=C1CCCC2(C)C1CCC2C(C)(CCCC(C)C)O[Si](C)(C)C | 3271.1 | Semi standard non polar | 33892256 | (20S)-Hydroxyvitamin D3,2TMS,isomer #1 | C=C1CCC(O[Si](C)(C)C)CC1=CC=C1CCCC2(C)C1CCC2C(C)(CCCC(C)C)O[Si](C)(C)C | 3185.0 | Standard non polar | 33892256 | (20S)-Hydroxyvitamin D3,2TMS,isomer #1 | C=C1CCC(O[Si](C)(C)C)CC1=CC=C1CCCC2(C)C1CCC2C(C)(CCCC(C)C)O[Si](C)(C)C | 3408.7 | Standard polar | 33892256 | (20S)-Hydroxyvitamin D3,1TBDMS,isomer #1 | C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)(CCCC(C)C)O[Si](C)(C)C(C)(C)C | 3515.6 | Semi standard non polar | 33892256 | (20S)-Hydroxyvitamin D3,1TBDMS,isomer #1 | C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)(CCCC(C)C)O[Si](C)(C)C(C)(C)C | 3337.9 | Standard non polar | 33892256 | (20S)-Hydroxyvitamin D3,1TBDMS,isomer #1 | C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)(CCCC(C)C)O[Si](C)(C)C(C)(C)C | 3566.0 | Standard polar | 33892256 | (20S)-Hydroxyvitamin D3,1TBDMS,isomer #2 | C=C1CCC(O[Si](C)(C)C(C)(C)C)CC1=CC=C1CCCC2(C)C1CCC2C(C)(O)CCCC(C)C | 3523.0 | Semi standard non polar | 33892256 | (20S)-Hydroxyvitamin D3,1TBDMS,isomer #2 | C=C1CCC(O[Si](C)(C)C(C)(C)C)CC1=CC=C1CCCC2(C)C1CCC2C(C)(O)CCCC(C)C | 3350.9 | Standard non polar | 33892256 | (20S)-Hydroxyvitamin D3,1TBDMS,isomer #2 | C=C1CCC(O[Si](C)(C)C(C)(C)C)CC1=CC=C1CCCC2(C)C1CCC2C(C)(O)CCCC(C)C | 3600.5 | Standard polar | 33892256 | (20S)-Hydroxyvitamin D3,2TBDMS,isomer #1 | C=C1CCC(O[Si](C)(C)C(C)(C)C)CC1=CC=C1CCCC2(C)C1CCC2C(C)(CCCC(C)C)O[Si](C)(C)C(C)(C)C | 3753.5 | Semi standard non polar | 33892256 | (20S)-Hydroxyvitamin D3,2TBDMS,isomer #1 | C=C1CCC(O[Si](C)(C)C(C)(C)C)CC1=CC=C1CCCC2(C)C1CCC2C(C)(CCCC(C)C)O[Si](C)(C)C(C)(C)C | 3638.7 | Standard non polar | 33892256 | (20S)-Hydroxyvitamin D3,2TBDMS,isomer #1 | C=C1CCC(O[Si](C)(C)C(C)(C)C)CC1=CC=C1CCCC2(C)C1CCC2C(C)(CCCC(C)C)O[Si](C)(C)C(C)(C)C | 3560.6 | 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 - (20S)-Hydroxyvitamin D3 GC-MS (Non-derivatized) - 70eV, Positive | splash10-005l-5069000000-b1c7b57165f17c6150b4 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (20S)-Hydroxyvitamin D3 GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (20S)-Hydroxyvitamin D3 GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | 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 - (20S)-Hydroxyvitamin D3 10V, Positive-QTOF | splash10-0f89-0339400000-6953cefab315f54e5898 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (20S)-Hydroxyvitamin D3 20V, Positive-QTOF | splash10-0fk9-4394100000-fea918cab8ed898a6d8d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (20S)-Hydroxyvitamin D3 40V, Positive-QTOF | splash10-05fr-5970000000-97d504fbc117596b46c4 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (20S)-Hydroxyvitamin D3 10V, Negative-QTOF | splash10-0002-0009000000-bd1ec9cc03c634ebf4d7 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (20S)-Hydroxyvitamin D3 20V, Negative-QTOF | splash10-0002-0109000000-1b49473ec106d48ee808 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (20S)-Hydroxyvitamin D3 40V, Negative-QTOF | splash10-03dj-1539000000-bfb3e41dd06653cbf155 | 2021-10-12 | Wishart Lab | View Spectrum |
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