Record Information |
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Version | 2.0 |
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Created at | 2022-09-04 11:24:05 UTC |
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Updated at | 2022-09-04 11:24:05 UTC |
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NP-MRD ID | NP0193844 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [(3as,4as,8r,8as,10r)-4a,8,10-trihydroxy-1-isopropyl-3a-methyl-5-methylidene-2-oxo-3h,4h,6h,7h,8h,9h,10h-cyclohexa[f]azulen-8a-yl]methyl acetate |
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Description | [(3AS,4aS,8R,8aS,10R)-4a,8,10-trihydroxy-3a-methyl-5-methylidene-2-oxo-1-(propan-2-yl)-2H,3H,3aH,4H,4aH,5H,6H,7H,8H,8aH,9H,10H-cyclohexa[f]azulen-8a-yl]methyl acetate belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. [(3as,4as,8r,8as,10r)-4a,8,10-trihydroxy-1-isopropyl-3a-methyl-5-methylidene-2-oxo-3h,4h,6h,7h,8h,9h,10h-cyclohexa[f]azulen-8a-yl]methyl acetate is found in Dictyota dichotoma. Based on a literature review very few articles have been published on [(3aS,4aS,8R,8aS,10R)-4a,8,10-trihydroxy-3a-methyl-5-methylidene-2-oxo-1-(propan-2-yl)-2H,3H,3aH,4H,4aH,5H,6H,7H,8H,8aH,9H,10H-cyclohexa[f]azulen-8a-yl]methyl acetate. |
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Structure | CC(C)C1=C2[C@H](O)C[C@]3(COC(C)=O)[C@H](O)CCC(=C)[C@@]3(O)C[C@@]2(C)CC1=O InChI=1S/C22H32O6/c1-12(2)18-15(24)8-20(5)10-22(27)13(3)6-7-17(26)21(22,11-28-14(4)23)9-16(25)19(18)20/h12,16-17,25-27H,3,6-11H2,1-2,4-5H3/t16-,17-,20-,21+,22+/m1/s1 |
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Synonyms | Value | Source |
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[(3AS,4as,8R,8as,10R)-4a,8,10-trihydroxy-3a-methyl-5-methylidene-2-oxo-1-(propan-2-yl)-2H,3H,3ah,4H,4ah,5H,6H,7H,8H,8ah,9H,10H-cyclohexa[F]azulen-8a-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 | [(3aS,4aS,8R,8aS,10R)-4a,8,10-trihydroxy-3a-methyl-5-methylidene-2-oxo-1-(propan-2-yl)-2H,3H,3aH,4H,4aH,5H,6H,7H,8H,8aH,9H,10H-cyclohexa[f]azulen-8a-yl]methyl acetate |
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Traditional Name | [(3aS,4aS,8R,8aS,10R)-4a,8,10-trihydroxy-1-isopropyl-3a-methyl-5-methylidene-2-oxo-3H,4H,6H,7H,8H,9H,10H-cyclohexa[f]azulen-8a-yl]methyl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C1=C2[C@H](O)C[C@]3(COC(C)=O)[C@H](O)CCC(=C)[C@@]3(O)C[C@@]2(C)CC1=O |
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InChI Identifier | InChI=1S/C22H32O6/c1-12(2)18-15(24)8-20(5)10-22(27)13(3)6-7-17(26)21(22,11-28-14(4)23)9-16(25)19(18)20/h12,16-17,25-27H,3,6-11H2,1-2,4-5H3/t16-,17-,20-,21+,22+/m1/s1 |
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InChI Key | WEVXQFIRFPWFGR-SRBMLKMVSA-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 diterpenoids. These are terpene compounds formed by four isoprene units. |
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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 | Diterpenoids |
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Direct Parent | Diterpenoids |
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Alternative Parents | |
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Substituents | - Diterpenoid
- Dolastane diterpenoid
- Cyclic alcohol
- Tertiary alcohol
- Carboxylic acid ester
- Ketone
- Secondary alcohol
- Cyclic ketone
- Monocarboxylic acid or derivatives
- Polyol
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Alcohol
- Organooxygen compound
- Carbonyl group
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic 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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