Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 03:56:36 UTC |
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Updated at | 2022-09-12 03:56:37 UTC |
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NP-MRD ID | NP0324091 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,2r,4r,6s,8r,9s,10s,12r,13s,14r,17s,19s)-12,17-dihydroxy-8,10,14-trimethyl-6-(2-methylpropanoyl)-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicosan-20-one |
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Description | (1S,2R,4R,6S,8R,9S,10S,12R,13S,14R,17S,19S)-12,17-dihydroxy-8,10,14-trimethyl-6-(2-methylpropanoyl)-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]Henicosan-20-one belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton. (1s,2r,4r,6s,8r,9s,10s,12r,13s,14r,17s,19s)-12,17-dihydroxy-8,10,14-trimethyl-6-(2-methylpropanoyl)-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicosan-20-one is found in Chionographis japonica. Based on a literature review very few articles have been published on (1S,2R,4R,6S,8R,9S,10S,12R,13S,14R,17S,19S)-12,17-dihydroxy-8,10,14-trimethyl-6-(2-methylpropanoyl)-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]Henicosan-20-one. |
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Structure | CC(C)C(=O)[C@@H]1C[C@@H](C)[C@@H]2[C@@H](C[C@@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4[C@H](O)C[C@]23C)O1 InChI=1S/C27H42O5/c1-13(2)25(31)22-8-14(3)23-21(32-22)11-17-16-10-19(29)18-9-15(28)6-7-26(18,4)24(16)20(30)12-27(17,23)5/h13-18,20-24,28,30H,6-12H2,1-5H3/t14-,15+,16+,17-,18-,20-,21-,22+,23-,24-,26+,27+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C27H42O5 |
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Average Mass | 446.6280 Da |
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Monoisotopic Mass | 446.30322 Da |
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IUPAC Name | (1S,2R,4R,6S,8R,9S,10S,12R,13S,14R,17S,19S)-12,17-dihydroxy-8,10,14-trimethyl-6-(2-methylpropanoyl)-5-oxapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{14,19}]henicosan-20-one |
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Traditional Name | (1S,2R,4R,6S,8R,9S,10S,12R,13S,14R,17S,19S)-12,17-dihydroxy-8,10,14-trimethyl-6-(2-methylpropanoyl)-5-oxapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{14,19}]henicosan-20-one |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C(=O)[C@@H]1C[C@@H](C)[C@@H]2[C@@H](C[C@@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4[C@H](O)C[C@]23C)O1 |
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InChI Identifier | InChI=1S/C27H42O5/c1-13(2)25(31)22-8-14(3)23-21(32-22)11-17-16-10-19(29)18-9-15(28)6-7-26(18,4)24(16)20(30)12-27(17,23)5/h13-18,20-24,28,30H,6-12H2,1-5H3/t14-,15+,16+,17-,18-,20-,21-,22+,23-,24-,26+,27+/m1/s1 |
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InChI Key | OOPLZEWRAYHKSF-WAOAQFIKSA-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 oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton. |
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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 | Oxosteroids |
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Direct Parent | Oxosteroids |
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Alternative Parents | |
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Substituents | - 3-hydroxysteroid
- Hydroxysteroid
- Oxosteroid
- 11-alpha-hydroxysteroid
- 11-hydroxysteroid
- 3-beta-hydroxysteroid
- 6-oxosteroid
- Oxane
- Cyclic alcohol
- Secondary alcohol
- Ketone
- Dialkyl ether
- Ether
- Organoheterocyclic compound
- Oxacycle
- Carbonyl group
- Organooxygen compound
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- 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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