| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-28 03:56:03 UTC |
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| Updated at | 2022-04-28 03:56:03 UTC |
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| NP-MRD ID | NP0058585 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Zempoalin C |
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| Description | (1'R,2S,2'R,6'R,7'R,8'S,10'S,12'R)-12'-ethenyl-10'-hydroxy-12'-methyl-5'-methylidene-4'-oxo-3',11'-dioxaspiro[oxirane-2,9'-tricyclo[6.3.1.0²,⁶]Dodecane]-7'-yl 2-methylpropanoate belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. Zempoalin C is found in Verbesina seattonii. Based on a literature review very few articles have been published on (1'R,2S,2'R,6'R,7'R,8'S,10'S,12'R)-12'-ethenyl-10'-hydroxy-12'-methyl-5'-methylidene-4'-oxo-3',11'-dioxaspiro[oxirane-2,9'-tricyclo[6.3.1.0²,⁶]Dodecane]-7'-yl 2-methylpropanoate. |
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| Structure | CC(C)C(=O)O[C@@H]1[C@@H]2[C@@H](OC(=O)C2=C)[C@@H]2O[C@H](O)[C@@]3(CO3)[C@H]1[C@@]2(C)C=C InChI=1S/C19H24O7/c1-6-18(5)13-11(24-15(20)8(2)3)10-9(4)16(21)25-12(10)14(18)26-17(22)19(13)7-23-19/h6,8,10-14,17,22H,1,4,7H2,2-3,5H3/t10-,11-,12-,13-,14+,17+,18-,19-/m1/s1 |
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| Synonyms | | Value | Source |
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| (1'r,2S,2'r,6'r,7'r,8's,10's,12'r)-12'-Ethenyl-10'-hydroxy-12'-methyl-5'-methylidene-4'-oxo-3',11'-dioxaspiro[oxirane-2,9'-tricyclo[6.3.1.0,]dodecane]-7'-yl 2-methylpropanoic acid | Generator |
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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 | (1'R,2S,2'R,6'R,7'R,8'S,10'S,12'R)-12'-ethenyl-10'-hydroxy-12'-methyl-5'-methylidene-4'-oxo-3',11'-dioxaspiro[oxirane-2,9'-tricyclo[6.3.1.0^{2,6}]dodecane]-7'-yl 2-methylpropanoate |
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| Traditional Name | (1'R,2S,2'R,6'R,7'R,8'S,10'S,12'R)-12'-ethenyl-10'-hydroxy-12'-methyl-5'-methylidene-4'-oxo-3',11'-dioxaspiro[oxirane-2,9'-tricyclo[6.3.1.0^{2,6}]dodecane]-7'-yl 2-methylpropanoate |
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| CAS Registry Number | Not Available |
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| SMILES | CC(C)C(=O)O[C@@H]1[C@@H]2[C@@H](OC(=O)C2=C)[C@@H]2O[C@H](O)[C@@]3(CO3)[C@H]1[C@@]2(C)C=C |
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| InChI Identifier | InChI=1S/C19H24O7/c1-6-18(5)13-11(24-15(20)8(2)3)10-9(4)16(21)25-12(10)14(18)26-17(22)19(13)7-23-19/h6,8,10-14,17,22H,1,4,7H2,2-3,5H3/t10-,11-,12-,13-,14+,17+,18-,19-/m1/s1 |
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| InChI Key | OOPKVQJFZVXGMN-PSKIIIJWSA-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 | | Species Name | Source | Reference |
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| Verbesina seattonii | Plant | |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Oxanes |
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| Sub Class | Not Available |
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| Direct Parent | Oxanes |
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| Alternative Parents | |
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| Substituents | - Oxane
- Gamma butyrolactone
- Dicarboxylic acid or derivatives
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tetrahydrofuran
- Lactone
- Hemiacetal
- Carboxylic acid ester
- Oxacycle
- Ether
- Oxirane
- Dialkyl ether
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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