Record Information |
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Version | 2.0 |
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Created at | 2022-09-11 14:28:35 UTC |
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Updated at | 2022-09-11 14:28:35 UTC |
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NP-MRD ID | NP0315708 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,5s,8r,9s,11s,12s)-12-hydroxy-5,9,12-trimethyl-11-(2-methylprop-1-en-1-yl)-2-oxatricyclo[6.4.1.0⁴,¹³]tridec-4(13)-en-3-one |
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Description | Sandresolide A belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. (1s,5s,8r,9s,11s,12s)-12-hydroxy-5,9,12-trimethyl-11-(2-methylprop-1-en-1-yl)-2-oxatricyclo[6.4.1.0⁴,¹³]tridec-4(13)-en-3-one is found in Antillogorgia elisabethae. Based on a literature review very few articles have been published on Sandresolide A. |
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Structure | C[C@H]1CC[C@@H]2[C@@H](C)C[C@@H](C=C(C)C)[C@](C)(O)[C@H]3OC(=O)C1=C23 InChI=1S/C19H28O3/c1-10(2)8-13-9-12(4)14-7-6-11(3)15-16(14)17(19(13,5)21)22-18(15)20/h8,11-14,17,21H,6-7,9H2,1-5H3/t11-,12-,13+,14+,17-,19-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C19H28O3 |
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Average Mass | 304.4300 Da |
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Monoisotopic Mass | 304.20384 Da |
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IUPAC Name | (1S,5S,8R,9S,11S,12S)-12-hydroxy-5,9,12-trimethyl-11-(2-methylprop-1-en-1-yl)-2-oxatricyclo[6.4.1.0^{4,13}]tridec-4(13)-en-3-one |
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Traditional Name | (1S,5S,8R,9S,11S,12S)-12-hydroxy-5,9,12-trimethyl-11-(2-methylprop-1-en-1-yl)-2-oxatricyclo[6.4.1.0^{4,13}]tridec-4(13)-en-3-one |
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CAS Registry Number | Not Available |
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SMILES | C[C@H]1CC[C@@H]2[C@@H](C)C[C@@H](C=C(C)C)[C@](C)(O)[C@H]3OC(=O)C1=C23 |
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InChI Identifier | InChI=1S/C19H28O3/c1-10(2)8-13-9-12(4)14-7-6-11(3)15-16(14)17(19(13,5)21)22-18(15)20/h8,11-14,17,21H,6-7,9H2,1-5H3/t11-,12-,13+,14+,17-,19-/m0/s1 |
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InChI Key | MJYVAGLQWHGFNK-CRTMRTMLSA-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 diterpene lactones. These are diterpenoids containing a lactone 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 | Diterpene lactones |
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Alternative Parents | |
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Substituents | - Diterpene lactone
- Diterpenoid
- 2-furanone
- Cyclic alcohol
- Dihydrofuran
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tertiary alcohol
- Carboxylic acid ester
- Lactone
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Carbonyl group
- Organic oxygen compound
- 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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