Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 23:54:59 UTC |
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Updated at | 2022-09-09 23:54:59 UTC |
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NP-MRD ID | NP0292398 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (5ar,6r,7s,9ar)-6-{2-[(1r,3ar,5z,6s,8ar)-1,4,4,6-tetramethyl-1-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-hexahydro-2h-azulen-5-ylidene]ethyl}-7-hydroxy-2,2,5a,7-tetramethyl-hexahydro-1-benzoxepin-3-one |
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Description | (5AR,6R,7S,9aR)-6-{2-[(1R,3aR,5Z,6S,8aR)-1,4,4,6-tetramethyl-1-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-decahydroazulen-5-ylidene]ethyl}-7-hydroxy-2,2,5a,7-tetramethyl-decahydro-1-benzoxepin-3-one belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (5ar,6r,7s,9ar)-6-{2-[(1r,3ar,5z,6s,8ar)-1,4,4,6-tetramethyl-1-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-hexahydro-2h-azulen-5-ylidene]ethyl}-7-hydroxy-2,2,5a,7-tetramethyl-hexahydro-1-benzoxepin-3-one is found in Callyspongia siphonella. It was first documented in 2022 (PMID: 36115695). Based on a literature review a significant number of articles have been published on (5aR,6R,7S,9aR)-6-{2-[(1R,3aR,5Z,6S,8aR)-1,4,4,6-tetramethyl-1-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-decahydroazulen-5-ylidene]ethyl}-7-hydroxy-2,2,5a,7-tetramethyl-decahydro-1-benzoxepin-3-one (PMID: 36115691) (PMID: 36115694) (PMID: 36115693) (PMID: 36115692). |
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Structure | C[C@@H]1O[C@@H](O[C@]2(C)CC[C@@H]3[C@H]2CC[C@H](C)\C(=C\C[C@H]2[C@@](C)(O)CC[C@H]4OC(C)(C)C(=O)CC[C@]24C)C3(C)C)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C36H60O8/c1-20-10-11-24-23(14-19-36(24,9)44-31-30(40)29(39)28(38)21(2)42-31)32(3,4)22(20)12-13-25-34(7)17-15-26(37)33(5,6)43-27(34)16-18-35(25,8)41/h12,20-21,23-25,27-31,38-41H,10-11,13-19H2,1-9H3/b22-12-/t20-,21-,23+,24+,25+,27+,28-,29+,30+,31-,34+,35-,36+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C36H60O8 |
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Average Mass | 620.8680 Da |
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Monoisotopic Mass | 620.42882 Da |
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IUPAC Name | (5aR,6R,7S,9aR)-6-{2-[(1R,3aR,5Z,6S,8aR)-1,4,4,6-tetramethyl-1-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-decahydroazulen-5-ylidene]ethyl}-7-hydroxy-2,2,5a,7-tetramethyl-decahydro-1-benzoxepin-3-one |
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Traditional Name | (5aR,6R,7S,9aR)-6-{2-[(1R,3aR,5Z,6S,8aR)-1,4,4,6-tetramethyl-1-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-hexahydro-2H-azulen-5-ylidene]ethyl}-7-hydroxy-2,2,5a,7-tetramethyl-hexahydro-1-benzoxepin-3-one |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H]1O[C@@H](O[C@]2(C)CC[C@@H]3[C@H]2CC[C@H](C)\C(=C\C[C@H]2[C@@](C)(O)CC[C@H]4OC(C)(C)C(=O)CC[C@]24C)C3(C)C)[C@H](O)[C@H](O)[C@H]1O |
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InChI Identifier | InChI=1S/C36H60O8/c1-20-10-11-24-23(14-19-36(24,9)44-31-30(40)29(39)28(38)21(2)42-31)32(3,4)22(20)12-13-25-34(7)17-15-26(37)33(5,6)43-27(34)16-18-35(25,8)41/h12,20-21,23-25,27-31,38-41H,10-11,13-19H2,1-9H3/b22-12-/t20-,21-,23+,24+,25+,27+,28-,29+,30+,31-,34+,35-,36+/m0/s1 |
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InChI Key | HNSOBKBOFOVHBX-PTFJVJDNSA-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
- Hexose monosaccharide
- Glycosyl compound
- O-glycosyl compound
- Oxepane
- Monosaccharide
- Oxane
- Cyclic alcohol
- Tertiary alcohol
- Ketone
- Cyclic ketone
- Secondary alcohol
- Acetal
- Dialkyl ether
- Ether
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- Organic oxygen compound
- Alcohol
- Organooxygen compound
- 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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