| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-10-03 18:40:39 UTC |
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| Update Date | 2020-06-04 20:05:19 UTC |
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| BMDB ID | BMDB0014315 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | Cholecalciferol |
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| Description | Vitamin D3, also known as cholecalciferol or Delta-D, 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, vitamin D3 is considered to be a secosteroid lipid molecule. Vitamin D3 is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Vitamin D3 is a potentially toxic compound. |
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| Structure | |
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| Synonyms | | Value | Source |
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| (+)-Vitamin D3 | ChEBI | | (1S,3Z)-3-[(2E)-2-[(1R,3AR,7as)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol | ChEBI | | (3beta,5Z,7E)-9,10-Secocholesta-5,7,10(19)-trien-3-ol | ChEBI | | (5Z,7E)-(3S)-9,10-Secocholesta-5,7,10(19)-trien-3-ol | ChEBI | | Activated 7-dehydrocholesterol | ChEBI | | CC | ChEBI | | Cholecalciferol | ChEBI | | Colecalciferol | ChEBI | | Delta-D | ChEBI | | Oleovitamin D3 | ChEBI | | Calciol | Kegg | | (3b,5Z,7E)-9,10-Secocholesta-5,7,10(19)-trien-3-ol | Generator | | (3Β,5Z,7E)-9,10-secocholesta-5,7,10(19)-trien-3-ol | Generator | | δ-D | Generator | | 7-DEHYDROCHOLESTEROL | HMDB | | ACTIVATED | HMDB | | VITAMIN D | HMDB | | Dihydrocholesterol | HMDB | | Vitamin D 3 | HMDB | | (3 beta,5Z,7E)-9,10-Secocholesta-5,7,10(19)-trien-3-ol | HMDB | | Cholecalciferols | HMDB | | Vitamin D3 | ChEBI |
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| Chemical Formula | C27H44O |
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| Average Molecular Weight | 384.6377 |
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| Monoisotopic Molecular Weight | 384.33921603 |
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| IUPAC Name | (1S,3Z)-3-{2-[(1R,3aS,4E,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol |
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| Traditional Name | vitamin D3 |
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| CAS Registry Number | 67-97-0 |
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| SMILES | [H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C)[C@H](C)CCCC(C)C |
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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-/t21-,24+,25-,26+,27-/m1/s1 |
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| InChI Key | QYSXJUFSXHHAJI-YRZJJWOYSA-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 | |
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| Ontology |
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| Status | Expected but not Quantified |
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| Origin | |
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| Biofunction | Not Available |
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| Application | Not Available |
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| Cellular locations | - Cell membrane
- Cytoplasm
- Membrane
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| Physical Properties |
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| State | Solid |
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| Experimental 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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| Predicted Properties | |
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| Spectra |
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| Spectra | |
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