Record Information |
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Version | 2.0 |
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Created at | 2022-09-04 13:58:53 UTC |
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Updated at | 2022-09-04 13:58:53 UTC |
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NP-MRD ID | NP0196002 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {5,6-dihydroxy-10,14-dimethyl-3-methylidene-2-oxo-3ah,4h,5h,7h,8h,11h,12h,15h,15ah-cyclotetradeca[b]furan-6-yl}methyl acetate |
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Description | {5,6-Dihydroxy-10,14-dimethyl-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,6H,7H,8H,11H,12H,15H,15aH-cyclotetradeca[b]furan-6-yl}methyl acetate belongs to the class of organic compounds known as cembranolides. These are diterpenoids with a structure based on a cembrane skeleton fused to a lactone ring (5- or 6-membered). {5,6-Dihydroxy-10,14-dimethyl-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,6H,7H,8H,11H,12H,15H,15aH-cyclotetradeca[b]furan-6-yl}methyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(=O)OCC1(O)CCC=C(C)CCC=C(C)CC2OC(=O)C(=C)C2CC1O InChI=1S/C22H32O6/c1-14-7-5-8-15(2)11-19-18(16(3)21(25)28-19)12-20(24)22(26,10-6-9-14)13-27-17(4)23/h8-9,18-20,24,26H,3,5-7,10-13H2,1-2,4H3 |
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Synonyms | Value | Source |
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{5,6-dihydroxy-10,14-dimethyl-3-methylidene-2-oxo-2H,3H,3ah,4H,5H,6H,7H,8H,11H,12H,15H,15ah-cyclotetradeca[b]furan-6-yl}methyl acetic acid | Generator |
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Chemical Formula | C22H32O6 |
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Average Mass | 392.4920 Da |
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Monoisotopic Mass | 392.21989 Da |
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IUPAC Name | {5,6-dihydroxy-10,14-dimethyl-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,6H,7H,8H,11H,12H,15H,15aH-cyclotetradeca[b]furan-6-yl}methyl acetate |
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Traditional Name | {5,6-dihydroxy-10,14-dimethyl-3-methylidene-2-oxo-3aH,4H,5H,7H,8H,11H,12H,15H,15aH-cyclotetradeca[b]furan-6-yl}methyl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OCC1(O)CCC=C(C)CCC=C(C)CC2OC(=O)C(=C)C2CC1O |
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InChI Identifier | InChI=1S/C22H32O6/c1-14-7-5-8-15(2)11-19-18(16(3)21(25)28-19)12-20(24)22(26,10-6-9-14)13-27-17(4)23/h8-9,18-20,24,26H,3,5-7,10-13H2,1-2,4H3 |
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InChI Key | CDXVBNORRKJMSI-UHFFFAOYSA-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 cembranolides. These are diterpenoids with a structure based on a cembrane skeleton fused to a lactone ring (5- or 6-membered). |
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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 | Cembranolides |
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Alternative Parents | |
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Substituents | - Cembranolide-skeleton
- Cembrane diterpenoid
- Diterpenoid
- Dicarboxylic acid or derivatives
- Gamma butyrolactone
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tetrahydrofuran
- Tertiary alcohol
- 1,2-diol
- Carboxylic acid ester
- Lactone
- Secondary alcohol
- Oxacycle
- Carboxylic acid derivative
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Alcohol
- 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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