| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-07 18:25:44 UTC |
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| Updated at | 2022-09-07 18:25:44 UTC |
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| NP-MRD ID | NP0254303 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1r,2s,5s,6s,9s,10r,13r)-10-hydroxy-5,9,13-trimethyl-3,14-dioxatetracyclo[7.5.0.0¹,¹³.0²,⁶]tetradecan-4-one |
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| Description | (8BR,9aR)-3beta-Hydroxy-1,3,3a,4,5,5aalpha,8abeta,9a-octahydro-3abeta,6alpha,9a-trimethyl-2H-oxireno[8,8a]naphtho[1,2-b]furan-7(6H)-one belongs to the class of organic compounds known as eudesmanolides, secoeudesmanolides, and derivatives. These are terpenoids with a structure based on the eudesmanolide (a 3,5a,9-trimethyl-naphtho[1,2-b]furan-2-one derivative) or secoeudesmanolide (a 3,6-dimethyl-5-(pentan-2-yl)-1-benzofuran-2-one derivative) skeleton. Based on a literature review very few articles have been published on (8bR,9aR)-3beta-Hydroxy-1,3,3a,4,5,5aalpha,8abeta,9a-octahydro-3abeta,6alpha,9a-trimethyl-2H-oxireno[8,8a]naphtho[1,2-b]furan-7(6H)-one. |
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| Structure | C[C@H]1[C@@H]2CC[C@@]3(C)[C@H](O)CC[C@@]4(C)O[C@@]34[C@H]2OC1=O InChI=1S/C15H22O4/c1-8-9-4-6-13(2)10(16)5-7-14(3)15(13,19-14)11(9)18-12(8)17/h8-11,16H,4-7H2,1-3H3/t8-,9-,10+,11-,13-,14+,15-/m0/s1 |
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| Synonyms | | Value | Source |
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| (8BR,9AR)-3b-hydroxy-1,3,3a,4,5,5aalpha,8abeta,9a-octahydro-3abeta,6a,9a-trimethyl-2H-oxireno[8,8a]naphtho[1,2-b]furan-7(6H)-one | Generator | | (8BR,9AR)-3β-hydroxy-1,3,3a,4,5,5aalpha,8abeta,9a-octahydro-3abeta,6α,9a-trimethyl-2H-oxireno[8,8a]naphtho[1,2-b]furan-7(6H)-one | Generator |
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| Chemical Formula | C15H22O4 |
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| Average Mass | 266.3370 Da |
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| Monoisotopic Mass | 266.15181 Da |
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| IUPAC Name | Not Available |
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| Traditional Name | Not Available |
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| CAS Registry Number | Not Available |
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| SMILES | C[C@H]1[C@@H]2CC[C@@]3(C)[C@H](O)CC[C@@]4(C)O[C@@]34[C@H]2OC1=O |
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| InChI Identifier | InChI=1S/C15H22O4/c1-8-9-4-6-13(2)10(16)5-7-14(3)15(13,19-14)11(9)18-12(8)17/h8-11,16H,4-7H2,1-3H3/t8-,9-,10+,11-,13-,14+,15-/m0/s1 |
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| InChI Key | PDANCDQNWPMOTE-YXGBEUAASA-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 | Not Available |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as eudesmanolides, secoeudesmanolides, and derivatives. These are terpenoids with a structure based on the eudesmanolide (a 3,5a,9-trimethyl-naphtho[1,2-b]furan-2-one derivative) or secoeudesmanolide (a 3,6-dimethyl-5-(pentan-2-yl)-1-benzofuran-2-one derivative) skeleton. |
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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 | Terpene lactones |
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| Direct Parent | Eudesmanolides, secoeudesmanolides, and derivatives |
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| Alternative Parents | |
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| Substituents | - Eudesmanolide
- Sesquiterpenoid
- Naphthofuran
- Oxepane
- Gamma butyrolactone
- Cyclic alcohol
- Tetrahydrofuran
- Carboxylic acid ester
- Lactone
- Secondary alcohol
- Carboxylic acid derivative
- Dialkyl ether
- Oxirane
- Ether
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Carbonyl group
- Alcohol
- Hydrocarbon derivative
- Organic oxygen compound
- Organic oxide
- 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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