Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 03:05:46 UTC |
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Updated at | 2022-09-10 03:05:47 UTC |
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NP-MRD ID | NP0294514 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (3r,5ar,6r,7s,9ar)-6-{2-[(3r,6s)-3-hydroxy-6-[(3r)-3-hydroxy-4-methylpent-4-en-1-yl]-2,6-dimethylcyclohex-1-en-1-yl]ethyl}-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepine-3,7-diol |
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Description | (3R,5aR,6R,7S,9aR)-6-{2-[(3R,6S)-3-hydroxy-6-[(3R)-3-hydroxy-4-methylpent-4-en-1-yl]-2,6-dimethylcyclohex-1-en-1-yl]ethyl}-2,2,5a,7-tetramethyl-decahydro-1-benzoxepine-3,7-diol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (3r,5ar,6r,7s,9ar)-6-{2-[(3r,6s)-3-hydroxy-6-[(3r)-3-hydroxy-4-methylpent-4-en-1-yl]-2,6-dimethylcyclohex-1-en-1-yl]ethyl}-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepine-3,7-diol is found in Callyspongia siphonella. Based on a literature review very few articles have been published on (3R,5aR,6R,7S,9aR)-6-{2-[(3R,6S)-3-hydroxy-6-[(3R)-3-hydroxy-4-methylpent-4-en-1-yl]-2,6-dimethylcyclohex-1-en-1-yl]ethyl}-2,2,5a,7-tetramethyl-decahydro-1-benzoxepine-3,7-diol. |
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Structure | CC(=C)[C@H](O)CC[C@@]1(C)CC[C@@H](O)C(C)=C1CC[C@H]1[C@@](C)(O)CC[C@H]2OC(C)(C)[C@H](O)CC[C@]12C InChI=1S/C30H52O5/c1-19(2)22(31)11-15-28(6)16-12-23(32)20(3)21(28)9-10-24-29(7)17-13-25(33)27(4,5)35-26(29)14-18-30(24,8)34/h22-26,31-34H,1,9-18H2,2-8H3/t22-,23-,24-,25-,26-,28+,29-,30+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C30H52O5 |
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Average Mass | 492.7410 Da |
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Monoisotopic Mass | 492.38147 Da |
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IUPAC Name | (3R,5aR,6R,7S,9aR)-6-{2-[(3R,6S)-3-hydroxy-6-[(3R)-3-hydroxy-4-methylpent-4-en-1-yl]-2,6-dimethylcyclohex-1-en-1-yl]ethyl}-2,2,5a,7-tetramethyl-decahydro-1-benzoxepine-3,7-diol |
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Traditional Name | (3R,5aR,6R,7S,9aR)-6-{2-[(3R,6S)-3-hydroxy-6-[(3R)-3-hydroxy-4-methylpent-4-en-1-yl]-2,6-dimethylcyclohex-1-en-1-yl]ethyl}-2,2,5a,7-tetramethyl-hexahydro-3H-1-benzoxepine-3,7-diol |
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CAS Registry Number | Not Available |
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SMILES | CC(=C)[C@H](O)CC[C@@]1(C)CC[C@@H](O)C(C)=C1CC[C@H]1[C@@](C)(O)CC[C@H]2OC(C)(C)[C@H](O)CC[C@]12C |
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InChI Identifier | InChI=1S/C30H52O5/c1-19(2)22(31)11-15-28(6)16-12-23(32)20(3)21(28)9-10-24-29(7)17-13-25(33)27(4,5)35-26(29)14-18-30(24,8)34/h22-26,31-34H,1,9-18H2,2-8H3/t22-,23-,24-,25-,26-,28+,29-,30+/m1/s1 |
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InChI Key | IKCIATHXZFMGOJ-AUAIAXQGSA-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 triterpenoids. These are terpene molecules containing six 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 | Triterpenoids |
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Direct Parent | Triterpenoids |
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Alternative Parents | |
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Substituents | - Triterpenoid
- Oxepane
- Tertiary alcohol
- Cyclic alcohol
- Secondary alcohol
- Oxacycle
- Organoheterocyclic compound
- Ether
- Dialkyl ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- 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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