Record Information |
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Version | 2.0 |
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Created at | 2022-09-06 22:02:23 UTC |
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Updated at | 2022-09-06 22:02:24 UTC |
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NP-MRD ID | NP0238616 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (7z,11e)-5,9-bis(acetyloxy)-17-hydroxy-4,8,12-trimethyl-16-methylidene-3,18-dioxatricyclo[13.3.0.0²,⁴]octadeca-7,11-dien-14-yl acetate |
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Description | [(7Z,11E)-5,14-Diacetyloxy-17-hydroxy-4,8,12-trimethyl-16-methylidene-3,18-dioxatricyclo[13.3.0.02,4]Octadeca-7,11-dien-9-yl] acetate, also known as 2,6,11-tris(acetyloxy)-2,3,6,7,10,11,11a,12,14a,14b-decahydro-1a,5,9-trimethyl-12-methyleneoxireno(13,14)cyclotetradeca(1,2-b)furan-13(1ah)-one or crassolide, belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. (7z,11e)-5,9-bis(acetyloxy)-17-hydroxy-4,8,12-trimethyl-16-methylidene-3,18-dioxatricyclo[13.3.0.0²,⁴]octadeca-7,11-dien-14-yl acetate is found in Lobophytum crassum and Sarcophyton crassocaule. Based on a literature review very few articles have been published on [(7Z,11E)-5,14-Diacetyloxy-17-hydroxy-4,8,12-trimethyl-16-methylidene-3,18-dioxatricyclo[13.3.0.02,4]Octadeca-7,11-dien-9-yl] acetate. |
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Structure | CC(=O)OC1C\C(C)=C\CC(OC(C)=O)\C(C)=C/CC(OC(C)=O)C2(C)OC2C2OC(O)C(=C)C12 InChI=1S/C26H36O9/c1-13-8-10-19(31-16(4)27)14(2)9-11-21(33-18(6)29)26(7)24(35-26)23-22(15(3)25(30)34-23)20(12-13)32-17(5)28/h8-9,19-25,30H,3,10-12H2,1-2,4-7H3/b13-8+,14-9- |
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Synonyms | Value | Source |
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[(7Z,11E)-5,14-Diacetyloxy-17-hydroxy-4,8,12-trimethyl-16-methylidene-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-9-yl] acetic acid | Generator | 2,6,11-Tris(acetyloxy)-2,3,6,7,10,11,11a,12,14a,14b-decahydro-1a,5,9-trimethyl-12-methyleneoxireno(13,14)cyclotetradeca(1,2-b)furan-13(1ah)-one | MeSH | Crassolide | MeSH |
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Chemical Formula | C26H36O9 |
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Average Mass | 492.5650 Da |
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Monoisotopic Mass | 492.23593 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OC1C\C(C)=C\CC(OC(C)=O)\C(C)=C/CC(OC(C)=O)C2(C)OC2C2OC(O)C(=C)C12 |
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InChI Identifier | InChI=1S/C26H36O9/c1-13-8-10-19(31-16(4)27)14(2)9-11-21(33-18(6)29)26(7)24(35-26)23-22(15(3)25(30)34-23)20(12-13)32-17(5)28/h8-9,19-25,30H,3,10-12H2,1-2,4-7H3/b13-8+,14-9- |
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InChI Key | URSNRAUXXIOGIJ-MGDWIPCISA-N |
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Experimental Spectra |
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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 |
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Chemical Shift Submissions |
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| Not Available |
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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 tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Tricarboxylic acids and derivatives |
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Direct Parent | Tricarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Tricarboxylic acid or derivatives
- Tetrahydrofuran
- Hemiacetal
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Ether
- Oxirane
- Dialkyl ether
- 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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