Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 13:23:09 UTC |
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Updated at | 2022-09-09 13:23:09 UTC |
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NP-MRD ID | NP0285285 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,4r,5r,8r,10s,13r,14r,17r,18s,19r,20s)-10-hydroxy-4,5,9,9,13-pentamethyl-19-(prop-1-en-2-yl)-21-oxahexacyclo[18.2.1.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tricosan-22-one |
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Description | Thurberogenin belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (1r,4r,5r,8r,10s,13r,14r,17r,18s,19r,20s)-10-hydroxy-4,5,9,9,13-pentamethyl-19-(prop-1-en-2-yl)-21-oxahexacyclo[18.2.1.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tricosan-22-one is found in Perrottetia arisanensis. Based on a literature review very few articles have been published on Thurberogenin. |
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Structure | CC(=C)[C@@H]1[C@@H]2C[C@@]3(CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@@]45C)[C@@H]13)C(=O)O2 InChI=1S/C30H46O3/c1-17(2)23-19-16-30(25(32)33-19)15-14-28(6)18(24(23)30)8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29(21,28)7/h18-24,31H,1,8-16H2,2-7H3/t18-,19+,20+,21-,22+,23-,24+,27+,28-,29-,30-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C30H46O3 |
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Average Mass | 454.6950 Da |
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Monoisotopic Mass | 454.34470 Da |
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IUPAC Name | (1R,4R,5R,8R,10S,13R,14R,17R,18S,19R,20S)-10-hydroxy-4,5,9,9,13-pentamethyl-19-(prop-1-en-2-yl)-21-oxahexacyclo[18.2.1.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tricosan-22-one |
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Traditional Name | (1R,4R,5R,8R,10S,13R,14R,17R,18S,19R,20S)-10-hydroxy-4,5,9,9,13-pentamethyl-19-(prop-1-en-2-yl)-21-oxahexacyclo[18.2.1.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tricosan-22-one |
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CAS Registry Number | Not Available |
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SMILES | CC(=C)[C@@H]1[C@@H]2C[C@@]3(CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@@]45C)[C@@H]13)C(=O)O2 |
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InChI Identifier | InChI=1S/C30H46O3/c1-17(2)23-19-16-30(25(32)33-19)15-14-28(6)18(24(23)30)8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29(21,28)7/h18-24,31H,1,8-16H2,2-7H3/t18-,19+,20+,21-,22+,23-,24+,27+,28-,29-,30-/m1/s1 |
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InChI Key | XRJXVZNUDDYRNJ-VJUIUSAUSA-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
- Naphthopyran
- Naphthalene
- Delta valerolactone
- Delta_valerolactone
- Gamma butyrolactone
- Oxane
- Pyran
- Cyclic alcohol
- Tetrahydrofuran
- Lactone
- Carboxylic acid ester
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid derivative
- Organooxygen compound
- Alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- 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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