Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 12:28:43 UTC |
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Updated at | 2022-09-09 12:28:43 UTC |
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NP-MRD ID | NP0284659 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,2r,4s,7r,8r,9r,10r,11r)-8-hydroxy-11-(hydroxymethyl)-11-methyl-5-methylidene-16-oxapentacyclo[7.5.2.2⁴,⁷.0¹,¹⁰.0²,⁷]octadecan-15-one |
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Description | (1R,2R,4S,7R,8R,9R,10R,11R)-8-hydroxy-11-(hydroxymethyl)-11-methyl-5-methylidene-16-oxapentacyclo[7.5.2.2⁴,⁷.0¹,¹⁰.0²,⁷]Octadecan-15-one belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. (1r,2r,4s,7r,8r,9r,10r,11r)-8-hydroxy-11-(hydroxymethyl)-11-methyl-5-methylidene-16-oxapentacyclo[7.5.2.2⁴,⁷.0¹,¹⁰.0²,⁷]octadecan-15-one is found in Spiraea japonica. Based on a literature review very few articles have been published on (1R,2R,4S,7R,8R,9R,10R,11R)-8-hydroxy-11-(hydroxymethyl)-11-methyl-5-methylidene-16-oxapentacyclo[7.5.2.2⁴,⁷.0¹,¹⁰.0²,⁷]Octadecan-15-one. |
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Structure | C[C@@]1(CO)CCC[C@@]23[C@@H]1[C@@H](OC2=O)[C@H](O)[C@@]12CC[C@@H](C[C@@H]31)C(=C)C2 InChI=1S/C20H28O4/c1-11-9-19-7-4-12(11)8-13(19)20-6-3-5-18(2,10-21)15(20)14(16(19)22)24-17(20)23/h12-16,21-22H,1,3-10H2,2H3/t12-,13+,14+,15+,16-,18-,19+,20+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C20H28O4 |
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Average Mass | 332.4400 Da |
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Monoisotopic Mass | 332.19876 Da |
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IUPAC Name | (1R,2R,4S,7R,8R,9R,10R,11R)-8-hydroxy-11-(hydroxymethyl)-11-methyl-5-methylidene-16-oxapentacyclo[7.5.2.2^{4,7}.0^{1,10}.0^{2,7}]octadecan-15-one |
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Traditional Name | (1R,2R,4S,7R,8R,9R,10R,11R)-8-hydroxy-11-(hydroxymethyl)-11-methyl-5-methylidene-16-oxapentacyclo[7.5.2.2^{4,7}.0^{1,10}.0^{2,7}]octadecan-15-one |
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CAS Registry Number | Not Available |
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SMILES | C[C@@]1(CO)CCC[C@@]23[C@@H]1[C@@H](OC2=O)[C@H](O)[C@@]12CC[C@@H](C[C@@H]31)C(=C)C2 |
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InChI Identifier | InChI=1S/C20H28O4/c1-11-9-19-7-4-12(11)8-13(19)20-6-3-5-18(2,10-21)15(20)14(16(19)22)24-17(20)23/h12-16,21-22H,1,3-10H2,2H3/t12-,13+,14+,15+,16-,18-,19+,20+/m0/s1 |
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InChI Key | OMDPLJPNOXTENE-BGSZKXRRSA-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 | - Atisane diterpenoid
- Diterpene lactone
- Diterpenoid
- Villanovane, atisane, trachylobane or helvifulvane diterpenoid
- Alkaloid or derivatives
- Caprolactone
- Oxepane
- Gamma butyrolactone
- Cyclic alcohol
- Tetrahydrofuran
- Carboxylic acid ester
- Secondary alcohol
- Lactone
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Organic oxygen compound
- Hydrocarbon derivative
- Alcohol
- Carbonyl group
- Organic oxide
- Organooxygen compound
- Primary alcohol
- 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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