Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 22:06:42 UTC |
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Updated at | 2022-09-09 22:06:42 UTC |
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NP-MRD ID | NP0291132 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,2r,4r,7r,8e,11r,13s)-15-[(acetyloxy)methyl]-8-ethylidene-7-hydroxy-4,11-dimethyl-9,16-dioxo-3,10,17-trioxatetracyclo[12.3.0.0²,⁴.0⁷,¹¹]heptadec-14-en-13-yl 2-methylprop-2-enoate |
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Description | (1S,2R,4R,7R,8E,11R,13S)-15-[(acetyloxy)methyl]-8-ethylidene-7-hydroxy-4,11-dimethyl-9,16-dioxo-3,10,17-trioxatetracyclo[12.3.0.0²,⁴.0⁷,¹¹]Heptadec-14-en-13-yl 2-methylprop-2-enoate belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Based on a literature review very few articles have been published on (1S,2R,4R,7R,8E,11R,13S)-15-[(acetyloxy)methyl]-8-ethylidene-7-hydroxy-4,11-dimethyl-9,16-dioxo-3,10,17-trioxatetracyclo[12.3.0.0²,⁴.0⁷,¹¹]Heptadec-14-en-13-yl 2-methylprop-2-enoate. |
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Structure | C\C=C1\C(=O)O[C@]2(C)C[C@H](OC(=O)C(C)=C)C3=C(COC(C)=O)C(=O)O[C@@H]3[C@H]3O[C@]3(C)CC[C@@]12O InChI=1S/C25H30O10/c1-7-15-22(29)35-24(6)10-16(32-20(27)12(2)3)17-14(11-31-13(4)26)21(28)33-18(17)19-23(5,34-19)8-9-25(15,24)30/h7,16,18-19,30H,2,8-11H2,1,3-6H3/b15-7-/t16-,18-,19+,23+,24+,25+/m0/s1 |
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Synonyms | Value | Source |
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(1S,2R,4R,7R,8E,11R,13S)-15-[(Acetyloxy)methyl]-8-ethylidene-7-hydroxy-4,11-dimethyl-9,16-dioxo-3,10,17-trioxatetracyclo[12.3.0.0,.0,]heptadec-14-en-13-yl 2-methylprop-2-enoic acid | Generator |
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Chemical Formula | C25H30O10 |
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Average Mass | 490.5050 Da |
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Monoisotopic Mass | 490.18390 Da |
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IUPAC Name | (1S,2R,4R,7R,8E,11R,13S)-15-[(acetyloxy)methyl]-8-ethylidene-7-hydroxy-4,11-dimethyl-9,16-dioxo-3,10,17-trioxatetracyclo[12.3.0.0^{2,4}.0^{7,11}]heptadec-14-en-13-yl 2-methylprop-2-enoate |
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Traditional Name | (1S,2R,4R,7R,8E,11R,13S)-15-[(acetyloxy)methyl]-8-ethylidene-7-hydroxy-4,11-dimethyl-9,16-dioxo-3,10,17-trioxatetracyclo[12.3.0.0^{2,4}.0^{7,11}]heptadec-14-en-13-yl 2-methylprop-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | C\C=C1\C(=O)O[C@]2(C)C[C@H](OC(=O)C(C)=C)C3=C(COC(C)=O)C(=O)O[C@@H]3[C@H]3O[C@]3(C)CC[C@@]12O |
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InChI Identifier | InChI=1S/C25H30O10/c1-7-15-22(29)35-24(6)10-16(32-20(27)12(2)3)17-14(11-31-13(4)26)21(28)33-18(17)19-23(5,34-19)8-9-25(15,24)30/h7,16,18-19,30H,2,8-11H2,1,3-6H3/b15-7-/t16-,18-,19+,23+,24+,25+/m0/s1 |
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InChI Key | RGOCOWLWLWTGTG-PULHHFMJSA-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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. |
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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 | Terpene lactones |
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Alternative Parents | |
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Substituents | - Terpene lactone
- Germacrane sesquiterpenoid
- Sesquiterpenoid
- Tetracarboxylic acid or derivatives
- 2-furanone
- Gamma butyrolactone
- Dihydrofuran
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tetrahydrofuran
- Tertiary alcohol
- Carboxylic acid ester
- Lactone
- Carboxylic acid derivative
- Dialkyl ether
- Oxirane
- Ether
- Oxacycle
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organic oxygen compound
- Carbonyl group
- Alcohol
- Organic oxide
- 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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