Record Information |
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Version | 1.0 |
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Created at | 2022-09-03 23:59:50 UTC |
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Updated at | 2022-09-03 23:59:50 UTC |
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NP-MRD ID | NP0184778 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,2s,4s,8r,9s,10s,12r,13s,14r,17s,19s)-12,17-dihydroxy-8,10,14-trimethyl-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicosane-6,20-dione |
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Description | (1R,2S,4S,8R,9S,10S,12R,13S,14R,17S,19S)-12,17-dihydroxy-8,10,14-trimethyl-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]Henicosane-6,20-dione belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton. (1r,2s,4s,8r,9s,10s,12r,13s,14r,17s,19s)-12,17-dihydroxy-8,10,14-trimethyl-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicosane-6,20-dione is found in Chionographis japonica. Based on a literature review very few articles have been published on (1R,2S,4S,8R,9S,10S,12R,13S,14R,17S,19S)-12,17-dihydroxy-8,10,14-trimethyl-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]Henicosane-6,20-dione. |
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Structure | C[C@@H]1CC(=O)O[C@H]2C[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@]3(C)[C@H]12 InChI=1S/C23H34O5/c1-11-6-19(27)28-18-9-14-13-8-16(25)15-7-12(24)4-5-22(15,2)21(13)17(26)10-23(14,3)20(11)18/h11-15,17-18,20-21,24,26H,4-10H2,1-3H3/t11-,12+,13-,14+,15-,17-,18+,20-,21-,22+,23+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C23H34O5 |
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Average Mass | 390.5200 Da |
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Monoisotopic Mass | 390.24062 Da |
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IUPAC Name | (1R,2S,4S,8R,9S,10S,12R,13S,14R,17S,19S)-12,17-dihydroxy-8,10,14-trimethyl-5-oxapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{14,19}]henicosane-6,20-dione |
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Traditional Name | (1R,2S,4S,8R,9S,10S,12R,13S,14R,17S,19S)-12,17-dihydroxy-8,10,14-trimethyl-5-oxapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{14,19}]henicosane-6,20-dione |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H]1CC(=O)O[C@H]2C[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@]3(C)[C@H]12 |
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InChI Identifier | InChI=1S/C23H34O5/c1-11-6-19(27)28-18-9-14-13-8-16(25)15-7-12(24)4-5-22(15,2)21(13)17(26)10-23(14,3)20(11)18/h11-15,17-18,20-21,24,26H,4-10H2,1-3H3/t11-,12+,13-,14+,15-,17-,18+,20-,21-,22+,23+/m1/s1 |
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InChI Key | KBMHBZPVMGJISK-XOLKQWSPSA-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 steroid lactones. These are sterol lipids containing a lactone moiety linked to the 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 | Steroid lactones |
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Direct Parent | Steroid lactones |
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Alternative Parents | |
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Substituents | - Steroid lactone
- 3-hydroxysteroid
- Hydroxysteroid
- 6-oxosteroid
- 3-beta-hydroxysteroid
- 11-hydroxysteroid
- 11-alpha-hydroxysteroid
- Oxosteroid
- Delta valerolactone
- Delta_valerolactone
- Oxane
- Cyclic alcohol
- Lactone
- Ketone
- Carboxylic acid ester
- Secondary alcohol
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Oxacycle
- Carboxylic acid derivative
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- 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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