| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-09-30 23:22:37 UTC |
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| Update Date | 2020-04-22 15:17:37 UTC |
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| BMDB ID | BMDB0006500 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | Previtamin D3 |
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| Description | Previtamin D3, also known as tachysterol(3) or precalciferol, 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 very few articles have been published on Previtamin D3. |
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| Structure | |
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| Synonyms | | Value | Source |
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| (3beta,6Z)-9,10-Secocholesta-5(10),6,8-trien-3-ol | HMDB | | (6Z)-(3S)-9,10-Seco-5(10),6,8-cholestatrien-3-ol | HMDB | | Previtamin D(3) | HMDB | | Previtamin d_3 / precholecalciferol / (6Z)-tacalciol | HMDB | | Previtamin D(3), (3beta,6E)-isomer | HMDB | | 14-Epi-19-nortachysterol | HMDB | | Previtamin D(3), (3alpha,6Z)-isomer | HMDB | | 1,25-Dihydroxy-3-epi-19-nor-previtamin D3 | HMDB | | Tachysterol(3) | HMDB | | Precholecalciferol | HMDB | | Precalciferol | HMDB | | Tachysterol 3 | HMDB | | Previtamin D3 | MeSH |
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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)-3-[(Z)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol |
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| Traditional Name | (1S)-3-[(Z)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol |
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| CAS Registry Number | 1173-13-3 |
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| SMILES | CC(C)CCC[C@@H](C)[C@H]1CCC2([H])C(=CCC[C@]12C)\C=C/C1=C(C)CC[C@H](O)C1 |
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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/h10,12-13,19,21,24-26,28H,6-9,11,14-18H2,1-5H3/b13-12-/t21-,24+,25-,26?,27-/m1/s1 |
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| InChI Key | YUGCAAVRZWBXEQ-QEYGBBHESA-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
- 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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| 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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