Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 20:08:31 UTC |
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Updated at | 2022-09-07 20:08:31 UTC |
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NP-MRD ID | NP0255593 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,2s,5r,6r,7r,11s,12r,14s)-7-(acetyloxy)-5,9,14-trimethyl-4-oxo-3,13-dioxatetracyclo[8.4.0.0²,⁶.0¹²,¹⁴]tetradec-9-en-11-yl acetate |
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Description | Christinin I belongs to the class of organic compounds known as germacranolides and derivatives. These are sesquiterpene lactones with a structure based on the germacranolide skeleton, characterized by a gamma lactone fused to a 1,7-dimethylcyclodec-1-ene moiety. (1s,2s,5r,6r,7r,11s,12r,14s)-7-(acetyloxy)-5,9,14-trimethyl-4-oxo-3,13-dioxatetracyclo[8.4.0.0²,⁶.0¹²,¹⁴]tetradec-9-en-11-yl acetate is found in Stevia serrata. Based on a literature review very few articles have been published on Christinin I. |
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Structure | C[C@@H]1[C@H]2[C@H](OC1=O)[C@@H]1C([C@H](OC(C)=O)[C@H]3O[C@@]13C)=C(C)C[C@H]2OC(C)=O InChI=1S/C19H24O7/c1-7-6-11(23-9(3)20)13-8(2)18(22)25-15(13)14-12(7)16(24-10(4)21)17-19(14,5)26-17/h8,11,13-17H,6H2,1-5H3/t8-,11-,13-,14+,15+,16+,17-,19+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C19H24O7 |
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Average Mass | 364.3940 Da |
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Monoisotopic Mass | 364.15220 Da |
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IUPAC Name | (1S,2S,5R,6R,7R,11S,12R,14S)-7-(acetyloxy)-5,9,14-trimethyl-4-oxo-3,13-dioxatetracyclo[8.4.0.0^{2,6}.0^{12,14}]tetradec-9-en-11-yl acetate |
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Traditional Name | (1S,2S,5R,6R,7R,11S,12R,14S)-7-(acetyloxy)-5,9,14-trimethyl-4-oxo-3,13-dioxatetracyclo[8.4.0.0^{2,6}.0^{12,14}]tetradec-9-en-11-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H]1[C@H]2[C@H](OC1=O)[C@@H]1C([C@H](OC(C)=O)[C@H]3O[C@@]13C)=C(C)C[C@H]2OC(C)=O |
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InChI Identifier | InChI=1S/C19H24O7/c1-7-6-11(23-9(3)20)13-8(2)18(22)25-15(13)14-12(7)16(24-10(4)21)17-19(14,5)26-17/h8,11,13-17H,6H2,1-5H3/t8-,11-,13-,14+,15+,16+,17-,19+/m1/s1 |
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InChI Key | LKGJKBIBEJSBQO-LAHASZQCSA-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 germacranolides and derivatives. These are sesquiterpene lactones with a structure based on the germacranolide skeleton, characterized by a gamma lactone fused to a 1,7-dimethylcyclodec-1-ene moiety. |
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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 | Terpene lactones |
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Direct Parent | Germacranolides and derivatives |
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Alternative Parents | |
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Substituents | - Germacranolide
- Sesquiterpenoid
- Tricarboxylic acid or derivatives
- Gamma butyrolactone
- Oxane
- Tetrahydrofuran
- Carboxylic acid ester
- Lactone
- Carboxylic acid derivative
- Dialkyl ether
- Oxirane
- Ether
- Oxacycle
- Organoheterocyclic compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- Organooxygen 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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