Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 17:14:51 UTC |
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Updated at | 2022-09-04 17:14:51 UTC |
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NP-MRD ID | NP0198743 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,4s,6s,9r,10r,13s,14s,17s)-9-[(2r,3e,5r)-5,6-dimethylhept-3-en-2-yl]-10,14-dimethyl-5,19,20-trioxahexacyclo[11.5.2.0¹,¹⁴.0⁴,⁶.0⁴,¹³.0⁶,¹⁰]icos-2-en-17-ol |
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Description | (22E)-5alpha,9alpha-Epidioxy-8alpha,14alpha-epoxyergosta-6,22-diene-3beta-ol, also known as (22E)-5α,9α-epidioxy-8α,14α-epoxyergosta-6,22-diene-3β-ol, 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. (1s,4s,6s,9r,10r,13s,14s,17s)-9-[(2r,3e,5r)-5,6-dimethylhept-3-en-2-yl]-10,14-dimethyl-5,19,20-trioxahexacyclo[11.5.2.0¹,¹⁴.0⁴,⁶.0⁴,¹³.0⁶,¹⁰]icos-2-en-17-ol is found in Pleurotus eryngii. Based on a literature review very few articles have been published on (22E)-5alpha,9alpha-Epidioxy-8alpha,14alpha-epoxyergosta-6,22-diene-3beta-ol. |
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Structure | CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@@]23O[C@@]22C=C[C@@]45C[C@@H](O)CC[C@]4(C)[C@]2(CC[C@]13C)OO5 InChI=1S/C28H42O4/c1-18(2)19(3)7-8-20(4)22-10-12-26-23(22,5)13-15-27-24(6)11-9-21(29)17-25(24,31-32-27)14-16-28(26,27)30-26/h7-8,14,16,18-22,29H,9-13,15,17H2,1-6H3/b8-7+/t19-,20+,21-,22+,23+,24-,25+,26-,27-,28-/m0/s1 |
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Synonyms | Value | Source |
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(22E)-5a,9a-Epidioxy-8a,14a-epoxyergosta-6,22-diene-3b-ol | Generator | (22E)-5Α,9α-epidioxy-8α,14α-epoxyergosta-6,22-diene-3β-ol | Generator |
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Chemical Formula | C28H42O4 |
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Average Mass | 442.6400 Da |
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Monoisotopic Mass | 442.30831 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@@]23O[C@@]22C=C[C@@]45C[C@@H](O)CC[C@]4(C)[C@]2(CC[C@]13C)OO5 |
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InChI Identifier | InChI=1S/C28H42O4/c1-18(2)19(3)7-8-20(4)22-10-12-26-23(22,5)13-15-27-24(6)11-9-21(29)17-25(24,31-32-27)14-16-28(26,27)30-26/h7-8,14,16,18-22,29H,9-13,15,17H2,1-6H3/b8-7+/t19-,20+,21-,22+,23+,24-,25+,26-,27-,28-/m0/s1 |
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InChI Key | SPQDOUZJNYLTPG-JZCQWWPHSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | |
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Chemical Taxonomy |
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Description | 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
- Oxepane
- Ortho-dioxolane
- Cyclic alcohol
- Secondary alcohol
- Dialkyl peroxide
- Oxacycle
- Ether
- Oxirane
- Dialkyl ether
- Organoheterocyclic compound
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- 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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