| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-11 06:27:38 UTC |
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| Updated at | 2022-09-11 06:27:39 UTC |
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| NP-MRD ID | NP0310856 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (4ar,5s,6r,8as)-1,1,4a,6-tetramethyl-5-(3-methylidenepent-4-en-1-yl)-octahydronaphthalene |
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| Description | (4AR,5S,6R,8aS)-1,1,4a,6-tetramethyl-5-(3-methylidenepent-4-en-1-yl)-decahydronaphthalene belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. (4ar,5s,6r,8as)-1,1,4a,6-tetramethyl-5-(3-methylidenepent-4-en-1-yl)-octahydronaphthalene is found in Ulva fasciata. Based on a literature review very few articles have been published on (4aR,5S,6R,8aS)-1,1,4a,6-tetramethyl-5-(3-methylidenepent-4-en-1-yl)-decahydronaphthalene. |
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| Structure | C[C@@H]1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCC(=C)C=C InChI=1S/C20H34/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h7,16-18H,1-2,8-14H2,3-6H3/t16-,17+,18+,20-/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C20H34 |
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| Average Mass | 274.4920 Da |
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| Monoisotopic Mass | 274.26605 Da |
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| IUPAC Name | (4aR,5S,6R,8aS)-1,1,4a,6-tetramethyl-5-(3-methylidenepent-4-en-1-yl)-decahydronaphthalene |
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| Traditional Name | (4aR,5S,6R,8aS)-1,1,4a,6-tetramethyl-5-(3-methylidenepent-4-en-1-yl)-octahydronaphthalene |
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| CAS Registry Number | Not Available |
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| SMILES | C[C@@H]1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCC(=C)C=C |
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| InChI Identifier | InChI=1S/C20H34/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h7,16-18H,1-2,8-14H2,3-6H3/t16-,17+,18+,20-/m1/s1 |
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| InChI Key | LUKIBLCEDWYPJC-DOADOZAASA-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 diterpenoids. These are terpene compounds formed by four 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 | Diterpenoids |
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| Direct Parent | Diterpenoids |
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| Alternative Parents | |
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| Substituents | - Diterpenoid
- Labdane diterpenoid
- Branched unsaturated hydrocarbon
- Polycyclic hydrocarbon
- Cyclic olefin
- Unsaturated aliphatic hydrocarbon
- Unsaturated hydrocarbon
- Olefin
- Hydrocarbon
- Aliphatic homopolycyclic compound
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| Molecular Framework | Aliphatic homopolycyclic 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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