Record Information |
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Version | 1.0 |
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Creation date | 2020-04-20 17:45:28 UTC |
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Update date | 2020-04-21 18:02:55 UTC |
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Primary ID | FDB112203 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 25,26-dihydroxyvitamin D |
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Description | 25,26-dihydroxyvitamin D belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a significant number of articles have been published on 25,26-dihydroxyvitamin D. |
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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 | C27H44O3 |
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IUPAC name | (6R)-6-[(1R,3aS,5Z,7aS)-5-{2-[(1Z,5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-2-methylheptane-1,2-diol |
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InChI Identifier | InChI=1S/C27H44O3/c1-19-7-11-24(29)17-22(19)9-8-21-13-15-27(4)23(16-21)10-12-25(27)20(2)6-5-14-26(3,30)18-28/h8-9,20,23-25,28-30H,1,5-7,10-18H2,2-4H3/b21-8-,22-9-/t20-,23+,24+,25-,26?,27+/m1/s1 |
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InChI Key | WWGCQHXFACVYPT-JKVVTCAUSA-N |
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Isomeric SMILES | [H][C@@]12CC[C@]([H])([C@H](C)CCCC(C)(O)CO)[C@@]1(C)CC\C(C2)=C\C=C1\C[C@@H](O)CCC1=C |
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Average Molecular Weight | 416.6365 |
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Monoisotopic Molecular Weight | 416.329045274 |
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Classification |
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Description | Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Sesquiterpenoids |
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Direct Parent | Sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Sesquiterpenoid
- Fatty alcohol
- Fatty acyl
- Tertiary alcohol
- Cyclic alcohol
- Secondary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Primary alcohol
- 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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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 | 25,26-dihydroxyvitamin D, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0fbj-2029200000-8c64c3a766c1242a4f93 | Spectrum | Predicted GC-MS | 25,26-dihydroxyvitamin D, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-014i-1223049000-838b1768e3cf26ce4cfd | Spectrum | Predicted GC-MS | 25,26-dihydroxyvitamin D, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 25,26-dihydroxyvitamin D, 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 | splash10-00l2-0119300000-69bff8e97accbd9ea4c1 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05aj-0259000000-34623fae8b6c2c8399d0 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0gba-4296000000-41ad31b1fb8e4977bbf5 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0004900000-ceec977aa9fd67db2b61 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0009200000-39daf19c493a5738c699 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0avi-7009000000-901d5cae36e6a90f22c6 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0002900000-8bdce8b87394354047ef | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0019600000-01e8733215fe19af37a3 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-1029100000-cd270cfe25cd22f0a30f | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0029500000-ff6b8e89600aadf37d6e | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01c0-2169100000-72dbf8c6873733bd30d2 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00xr-2492000000-acc343f6885dff32a742 | 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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