Record Information |
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Version | 2.0 |
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Created at | 2024-09-11 03:16:55 UTC |
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Updated at | 2024-09-11 03:16:56 UTC |
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NP-MRD ID | NP0335797 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (3beta,5alpha,6beta,9alpha,22E,24R)-5,9-Epidioxyergosta-7,22-diene-3,6-diol |
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Description | (3Beta,5alpha,6beta,9alpha,22E,24R)-5,9-Epidioxyergosta-7,22-diene-3,6-diol belongs to the class of organic compounds known as ergostane steroids. These are steroids with a structure based on the ergostane skeleton, which arises from the methylation of cholestane at the 24-position. Based on a literature review very few articles have been published on (3beta,5alpha,6beta,9alpha,22E,24R)-5,9-Epidioxyergosta-7,22-diene-3,6-diol. |
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Structure | CC(C)C(C)\C=C\C(C)C1CCC2C3=CC(O)C45CC(O)CCC4(C)C3(CCC12C)OO5 InChI=1/C28H44O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28-16-20(29)11-12-26(28,6)27(23,31-32-28)14-13-25(21,22)5/h7-8,15,17-22,24,29-30H,9-14,16H2,1-6H3/b8-7+ |
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Synonyms | Value | Source |
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(3b,5a,6b,9a,22E,24R)-5,9-Epidioxyergosta-7,22-diene-3,6-diol | Generator | (3Β,5α,6β,9α,22E,24R)-5,9-epidioxyergosta-7,22-diene-3,6-diol | Generator |
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Chemical Formula | C28H44O4 |
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Average Mass | 444.6560 Da |
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Monoisotopic Mass | 444.32396 Da |
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IUPAC Name | 8-[(3E)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyl-18,19-dioxapentacyclo[10.5.2.0^{1,13}.0^{4,12}.0^{5,9}]nonadec-3-ene-2,16-diol |
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Traditional Name | 8-[(3E)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyl-18,19-dioxapentacyclo[10.5.2.0^{1,13}.0^{4,12}.0^{5,9}]nonadec-3-ene-2,16-diol |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C(C)\C=C\C(C)C1CCC2C3=CC(O)C45CC(O)CCC4(C)C3(CCC12C)OO5 |
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InChI Identifier | InChI=1/C28H44O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28-16-20(29)11-12-26(28,6)27(23,31-32-28)14-13-25(21,22)5/h7-8,15,17-22,24,29-30H,9-14,16H2,1-6H3/b8-7+ |
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InChI Key | XCRHWCBOUDKLGM-BQYQJAHWNA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Not Available |
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Chemical Taxonomy |
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Description | This compound belongs to the class of organic compounds known as ergostane steroids. These are steroids with a structure based on the ergostane skeleton, which arises from the methylation of cholestane at the 24-position. |
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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 | Ergostane steroids |
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Direct Parent | Ergostane steroids |
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Alternative Parents | |
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Substituents | - Ergostane-skeleton
- Cyclic alcohol
- Ortho-dioxolane
- Dialkyl peroxide
- Secondary alcohol
- Oxacycle
- Organoheterocyclic compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State | Not Available |
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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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