| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:10:20 UTC |
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| Update date | 2019-11-26 03:07:28 UTC |
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| Primary ID | FDB012732 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Vitamin D3 |
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| Description | Constituent of fish-liver oil, especies tuna oil. Antirachitic vitamin with approx. the same potency as vitamin D2 in humans
Cholecalciferol (vitamin D3) is a steroid hormone that has long been known for its important role in regulating body levels of calcium and phosphorus, in mineralization of bone, and for the assimilation of Vitamin A. Vitamin D3 is found in many foods, some of which are bamboo shoots, processed cheese, alaska pollock, and celeriac. |
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| CAS Number | 67-97-0 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| Not Available | Not Available |
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| Predicted Properties | |
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| Chemical Formula | C27H44O |
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| IUPAC name | (3E)-3-{2-[(4E)-7a-methyl-1-(6-methylheptan-2-yl)-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol |
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| InChI Identifier | InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13+ |
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| InChI Key | QYSXJUFSXHHAJI-FWSOMWAYSA-N |
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| Isomeric SMILES | CC(C)CCCC(C)C1CCC2\C(CCCC12C)=C\C=C1/CC(O)CCC1=C |
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| Average Molecular Weight | 384.6377 |
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| Monoisotopic Molecular Weight | 384.33921603 |
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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
- 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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| Ontology | No ontology term |
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| Physico-Chemical Properties - Experimental |
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| Physico-Chemical Properties - Experimental | | Property | Value | Reference |
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| Physical state | Solid | |
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| Physical Description | Not Available | |
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| Mass Composition | C 84.31%; H 11.53%; O 4.16% | DFC |
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| Melting Point | Mp 87-88° | DFC |
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| Boiling Point | Not Available | |
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| Experimental Water Solubility | Not Available | |
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| Experimental logP | Not Available | |
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| Experimental pKa | Not Available | |
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| Isoelectric point | Not Available | |
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| Charge | 0 | |
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| Optical Rotation | [a]20D +84.8 (c, 1.6 in Me2CO) | DFC |
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| Spectroscopic UV Data | Not Available | |
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| Density | Not Available | |
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| Refractive Index | Not Available | |
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| Spectra |
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| Spectra | Not Available |
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| External Links |
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| ChemSpider ID | 9058792 |
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| ChEMBL ID | CHEMBL432780 |
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| KEGG Compound ID | C05443 |
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| Pubchem Compound ID | 10883523 |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | 28940 |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | DB00169 |
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| HMDB ID | HMDB00876 |
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| CRC / DFC (Dictionary of Food Compounds) ID | HJR89-V:HKG63-N |
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| EAFUS ID | 3859 |
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| Dr. Duke ID | VIT-D-3 |
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| BIGG ID | 2288999 |
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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 | Cholecalciferol |
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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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| Food | Content Range | Average | Reference |
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| Food | | | Reference |
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| Biological Effects and Interactions |
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| Health Effects / Bioactivities | Not Available |
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| Enzymes | | Name | Gene Name | UniProt ID |
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| Nuclear receptor coactivator 3 | NCOA3 | Q9Y6Q9 | | Transcription initiation factor TFIID subunit 4 | TAF4 | O00268 |
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| Pathways | |
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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 | show |
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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 | — Saxholt, E., et al. 'Danish food composition databank, revision 7.' Department of Nutrition, National Food Institute, Technical University of Denmark (2008).
— U.S. Department of Agriculture, Agricultural Research Service. 2008. USDA National Nutrient Database for Standard Reference, Release 21. Nutrient Data Laboratory Home Page.
— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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