Record Information |
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Version | 1.0 |
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Created at | 2022-04-29 06:40:21 UTC |
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Updated at | 2022-04-29 06:40:21 UTC |
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NP-MRD ID | NP0086369 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 16-Hydroxy-13-atisen-3-one |
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Description | (16S)-16-Hydroxy-13,16-secotrachyloba-13-ene-3-one belongs to the class of organic compounds known as atisane diterpenoids. These are diterpenoids with a structure based on the atisane skeleton, which is a tetracyclic compound containing the [2,2,2]bicyc1ic ring system with the C15-C16 bridge attached at C12. 16-Hydroxy-13-atisen-3-one is found in Manihot esculent. Based on a literature review very few articles have been published on (16S)-16-Hydroxy-13,16-secotrachyloba-13-ene-3-one. |
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Structure | [H][C@]12C[C@@]3([H])[C@]4(C)CCC(=O)C(C)(C)[C@@]4([H])CC[C@@]3(C[C@]1(C)O)C=C2 InChI=1S/C20H30O2/c1-17(2)14-6-10-20-9-5-13(19(4,22)12-20)11-15(20)18(14,3)8-7-16(17)21/h5,9,13-15,22H,6-8,10-12H2,1-4H3/t13-,14+,15-,18+,19-,20+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C20H30O2 |
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Average Mass | 302.4580 Da |
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Monoisotopic Mass | 302.22458 Da |
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IUPAC Name | (1R,4S,9S,10S,12R,16S)-16-hydroxy-5,5,9,16-tetramethyltetracyclo[10.2.2.0^{1,10}.0^{4,9}]hexadec-13-en-6-one |
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Traditional Name | (1R,4S,9S,10S,12R,16S)-16-hydroxy-5,5,9,16-tetramethyltetracyclo[10.2.2.0^{1,10}.0^{4,9}]hexadec-13-en-6-one |
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CAS Registry Number | Not Available |
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SMILES | [H][C@]12C[C@@]3([H])[C@]4(C)CCC(=O)C(C)(C)[C@@]4([H])CC[C@@]3(C[C@]1(C)O)C=C2 |
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InChI Identifier | InChI=1S/C20H30O2/c1-17(2)14-6-10-20-9-5-13(19(4,22)12-20)11-15(20)18(14,3)8-7-16(17)21/h5,9,13-15,22H,6-8,10-12H2,1-4H3/t13-,14+,15-,18+,19-,20+/m0/s1 |
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InChI Key | AFZCVSRIUXFFJO-NJQZYEBPSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 atisane diterpenoids. These are diterpenoids with a structure based on the atisane skeleton, which is a tetracyclic compound containing the [2,2,2]bicyc1ic ring system with the C15-C16 bridge attached at C12. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Diterpenoids |
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Direct Parent | Atisane diterpenoids |
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Alternative Parents | |
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Substituents | - Atisane diterpenoid
- Alkaloid or derivatives
- Tertiary alcohol
- Cyclic alcohol
- Cyclic ketone
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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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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