Record Information |
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Version | 1.0 |
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Creation date | 2020-04-20 18:00:31 UTC |
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Update date | 2020-04-21 18:03:02 UTC |
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Primary ID | FDB112230 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 1-a,24R,25-Trihydroxyvitamin D2 |
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Description | 1-a,24R,25-Trihydroxyvitamin D2, also known as 1,24,25-trihydroxyergocalciferol, 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. Thus, 1-a,24R,25-trihydroxyvitamin D2 is considered to be a secosteroid. Based on a literature review a significant number of articles have been published on 1-a,24R,25-Trihydroxyvitamin D2. |
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CAS Number | Not Available |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C28H44O4 |
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IUPAC name | (1R,3S,5Z)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R,3E,5R)-5,6-dihydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol |
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InChI Identifier | InChI=1S/C28H44O4/c1-18(13-15-28(6,32)26(3,4)31)23-11-12-24-20(8-7-14-27(23,24)5)9-10-21-16-22(29)17-25(30)19(21)2/h9-10,13,15,18,22-25,29-32H,2,7-8,11-12,14,16-17H2,1,3-6H3/b15-13+,20-9+,21-10-/t18-,22-,23-,24+,25+,27-,28-/m1/s1 |
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InChI Key | KRGCLKZOZQUAFK-ABEKVIRTSA-N |
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Isomeric SMILES | [H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)\C=C\[C@@](C)(O)C(C)(C)O |
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Average Molecular Weight | 444.6466 |
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Monoisotopic Molecular Weight | 444.323959896 |
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Classification |
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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 | |
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Ontology |
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Ontology | No ontology term |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | 1-a,24R,25-Trihydroxyvitamin D2, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-056u-7029800000-43c6234d3e656296a1b6 | Spectrum | Predicted GC-MS | 1-a,24R,25-Trihydroxyvitamin D2, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-000t-4500239000-0e3ca1deb7889de812d2 | Spectrum | Predicted GC-MS | 1-a,24R,25-Trihydroxyvitamin D2, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 1-a,24R,25-Trihydroxyvitamin D2, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-056r-0103900000-067d5d23ea26f466bf5d | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a6r-0429500000-69efc694ba58cb419b89 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0629-2869300000-930214312165d85c4365 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0000900000-110d72ce2473020c6e5b | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-016u-0009500000-81a9ee0dd2187b54fac2 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0f79-9606400000-89f03acf9363d9fc866b | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-05p9-0190500000-d24d16d15f07a8f79302 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014r-0192200000-cd17b1d2f071ca718665 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-3982000000-8ec0ccf910b01083d65d | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0000900000-acb02db005364f8f10b0 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0f6x-4905800000-e3d866c123903cdcb502 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-1319400000-8f896636eeaea36b25ab | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | Not Available |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | Not Available |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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