Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 13:21:38 UTC |
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Updated at | 2022-09-12 13:21:39 UTC |
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NP-MRD ID | NP0329194 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2s,4as,5r,8as)-5-[(3e)-5-hydroxy-3-methylpent-3-en-1-yl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl 1-(2e)-5-[(1r,4as,6s,8as)-6-(acetyloxy)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl propanedioate |
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Description | (2S,4aS,5R,8aS)-5-[(3E)-5-hydroxy-3-methylpent-3-en-1-yl]-1,1,4a,6-tetramethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl 1-(2E)-5-[(1R,4aS,6S,8aS)-6-(acetyloxy)-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl propanedioate belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. (2s,4as,5r,8as)-5-[(3e)-5-hydroxy-3-methylpent-3-en-1-yl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl 1-(2e)-5-[(1r,4as,6s,8as)-6-(acetyloxy)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl propanedioate is found in Corymbium villosum. Based on a literature review very few articles have been published on (2S,4aS,5R,8aS)-5-[(3E)-5-hydroxy-3-methylpent-3-en-1-yl]-1,1,4a,6-tetramethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl 1-(2E)-5-[(1R,4aS,6S,8aS)-6-(acetyloxy)-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl propanedioate. |
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Structure | CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC\C(C)=C\COC(=O)CC(=O)O[C@H]3CC[C@@]4(C)[C@H](CC\C(C)=C\CO)C(C)=CC[C@@H]4C3(C)C)C(C)=CC[C@@H]2C1(C)C InChI=1S/C45H70O7/c1-29(22-26-46)12-16-34-31(3)15-19-37-43(8,9)39(21-25-45(34,37)11)52-41(49)28-40(48)50-27-23-30(2)13-17-35-32(4)14-18-36-42(6,7)38(51-33(5)47)20-24-44(35,36)10/h14-15,22-23,34-39,46H,12-13,16-21,24-28H2,1-11H3/b29-22+,30-23+/t34-,35-,36-,37-,38+,39+,44+,45+/m1/s1 |
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Synonyms | Value | Source |
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(2S,4AS,5R,8as)-5-[(3E)-5-hydroxy-3-methylpent-3-en-1-yl]-1,1,4a,6-tetramethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl 1-(2E)-5-[(1R,4as,6S,8as)-6-(acetyloxy)-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl propanedioic acid | Generator |
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Chemical Formula | C45H70O7 |
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Average Mass | 723.0480 Da |
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Monoisotopic Mass | 722.51215 Da |
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IUPAC Name | (2S,4aS,5R,8aS)-5-[(3E)-5-hydroxy-3-methylpent-3-en-1-yl]-1,1,4a,6-tetramethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl 1-(2E)-5-[(1R,4aS,6S,8aS)-6-(acetyloxy)-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl propanedioate |
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Traditional Name | (2S,4aS,5R,8aS)-5-[(3E)-5-hydroxy-3-methylpent-3-en-1-yl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl 1-(2E)-5-[(1R,4aS,6S,8aS)-6-(acetyloxy)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl propanedioate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC\C(C)=C\COC(=O)CC(=O)O[C@H]3CC[C@@]4(C)[C@H](CC\C(C)=C\CO)C(C)=CC[C@@H]4C3(C)C)C(C)=CC[C@@H]2C1(C)C |
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InChI Identifier | InChI=1S/C45H70O7/c1-29(22-26-46)12-16-34-31(3)15-19-37-43(8,9)39(21-25-45(34,37)11)52-41(49)28-40(48)50-27-23-30(2)13-17-35-32(4)14-18-36-42(6,7)38(51-33(5)47)20-24-44(35,36)10/h14-15,22-23,34-39,46H,12-13,16-21,24-28H2,1-11H3/b29-22+,30-23+/t34-,35-,36-,37-,38+,39+,44+,45+/m1/s1 |
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InChI Key | SUSJWMBKQDLIRU-DBFAUJSNSA-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 | - Labdane diterpenoid
- Diterpenoid
- Fatty alcohol
- Tricarboxylic acid or derivatives
- Fatty acyl
- 1,3-dicarbonyl compound
- Carboxylic acid ester
- Carboxylic acid derivative
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Alcohol
- Carbonyl group
- Primary alcohol
- 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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