Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 10:43:01 UTC |
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Updated at | 2022-09-12 10:43:02 UTC |
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NP-MRD ID | NP0327805 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1as,3s,4as,5r,7s,8ar)-5,7-dihydroxy-3-[(1s,2r,3r)-2-(2-hydroxyethyl)-2-methyl-3-[(1s)-1-[(1r,2s)-2-methyl-2-[(2r)-3-methylbutan-2-yl]cyclopropyl]ethyl]cyclopentyl]-4a-methyl-hexahydro-1ah-naphtho[1,8a-b]oxiren-4-one |
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Description | (S,1bS,2R,4S,5aR,5bS)-2,4-dihydroxy--[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(1S)-1-[(1R,2S)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]cyclopentyl]-1b-methyl-octahydro-H-naphtho[1,8a-b]oxiren--one belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. (1as,3s,4as,5r,7s,8ar)-5,7-dihydroxy-3-[(1s,2r,3r)-2-(2-hydroxyethyl)-2-methyl-3-[(1s)-1-[(1r,2s)-2-methyl-2-[(2r)-3-methylbutan-2-yl]cyclopropyl]ethyl]cyclopentyl]-4a-methyl-hexahydro-1ah-naphtho[1,8a-b]oxiren-4-one is found in Antillogorgia americana. Based on a literature review very few articles have been published on (S,1bS,2R,4S,5aR,5bS)-2,4-dihydroxy--[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(1S)-1-[(1R,2S)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]cyclopentyl]-1b-methyl-octahydro-H-naphtho[1,8a-b]oxiren--one. |
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Structure | CC(C)[C@@H](C)[C@]1(C)C[C@@H]1[C@@H](C)[C@H]1CC[C@@H]([C@@H]2C[C@@H]3O[C@@]33C[C@@H](O)C[C@@H](O)[C@]3(C)C2=O)[C@]1(C)CCO InChI=1S/C30H50O5/c1-16(2)18(4)28(6)15-23(28)17(3)21-8-9-22(27(21,5)10-11-31)20-13-25-30(35-25)14-19(32)12-24(33)29(30,7)26(20)34/h16-25,31-33H,8-15H2,1-7H3/t17-,18+,19-,20-,21+,22-,23+,24+,25-,27+,28-,29+,30-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C30H50O5 |
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Average Mass | 490.7250 Da |
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Monoisotopic Mass | 490.36582 Da |
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IUPAC Name | (S,1bS,2R,4S,5aR,5bS)-2,4-dihydroxy--[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(1S)-1-[(1R,2S)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]cyclopentyl]-1b-methyl-octahydro-H-naphtho[1,8a-b]oxiren--one |
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Traditional Name | (S,1bS,2R,4S,5aR,5bS)-2,4-dihydroxy--[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(1S)-1-[(1R,2S)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]cyclopentyl]-1b-methyl-hexahydro-H-naphtho[1,8a-b]oxiren--one |
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CAS Registry Number | Not Available |
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SMILES | CC(C)[C@@H](C)[C@]1(C)C[C@@H]1[C@@H](C)[C@H]1CC[C@@H]([C@@H]2C[C@@H]3O[C@@]33C[C@@H](O)C[C@@H](O)[C@]3(C)C2=O)[C@]1(C)CCO |
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InChI Identifier | InChI=1S/C30H50O5/c1-16(2)18(4)28(6)15-23(28)17(3)21-8-9-22(27(21,5)10-11-31)20-13-25-30(35-25)14-19(32)12-24(33)29(30,7)26(20)34/h16-25,31-33H,8-15H2,1-7H3/t17-,18+,19-,20-,21+,22-,23+,24+,25-,27+,28-,29+,30-/m0/s1 |
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InChI Key | ZCYFHPJRCWQWOU-TVJKBYGLSA-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 sesquiterpenoids. These are terpenes with three consecutive 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 | Sesquiterpenoids |
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Direct Parent | Sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Sesquiterpenoid
- Cyclopentane sesquiterpenoid
- Oxepane
- Cyclic alcohol
- Secondary alcohol
- Ketone
- Oxacycle
- Organoheterocyclic compound
- Ether
- Oxirane
- Dialkyl ether
- Organic oxide
- Organic oxygen compound
- Primary alcohol
- Alcohol
- Organooxygen compound
- Carbonyl group
- Hydrocarbon derivative
- 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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