Record Information |
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Version | 2.0 |
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Created at | 2022-04-28 09:42:54 UTC |
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Updated at | 2022-04-28 09:42:55 UTC |
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NP-MRD ID | NP0065493 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 17-Isovaleryloxygrindelic acid |
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Description | 2-[(1S,4aS,5'S,8aS)-5,5,5',8a-tetramethyl-2-{[(3-methylbutanoyl)oxy]methyl}-4a,5,6,7,8,8a-hexahydro-4H-spiro[naphthalene-1,2'-oxolane]-5'-yl]acetic acid belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 17-Isovaleryloxygrindelic acid is found in Grindelia hirsutula and Grindelia stricta. Based on a literature review very few articles have been published on 2-[(1S,4aS,5'S,8aS)-5,5,5',8a-tetramethyl-2-{[(3-methylbutanoyl)oxy]methyl}-4a,5,6,7,8,8a-hexahydro-4H-spiro[naphthalene-1,2'-oxolane]-5'-yl]acetic acid. |
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Structure | CC(C)CC(=O)OCC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]11CC[C@@](C)(CC(O)=O)O1 InChI=1S/C25H40O5/c1-17(2)14-21(28)29-16-18-8-9-19-22(3,4)10-7-11-24(19,6)25(18)13-12-23(5,30-25)15-20(26)27/h8,17,19H,7,9-16H2,1-6H3,(H,26,27)/t19-,23-,24-,25+/m0/s1 |
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Synonyms | Value | Source |
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2-[(1S,4AS,5's,8as)-5,5,5',8a-tetramethyl-2-{[(3-methylbutanoyl)oxy]methyl}-4a,5,6,7,8,8a-hexahydro-4H-spiro[naphthalene-1,2'-oxolane]-5'-yl]acetate | Generator |
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Chemical Formula | C25H40O5 |
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Average Mass | 420.5900 Da |
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Monoisotopic Mass | 420.28757 Da |
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IUPAC Name | 2-[(1S,4aS,5'S,8aS)-5,5,5',8a-tetramethyl-2-{[(3-methylbutanoyl)oxy]methyl}-4a,5,6,7,8,8a-hexahydro-4H-spiro[naphthalene-1,2'-oxolane]-5'-yl]acetic acid |
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Traditional Name | (1S,4aS,5'S,8aS)-5,5,5',8a-tetramethyl-2-{[(3-methylbutanoyl)oxy]methyl}-4a,6,7,8-tetrahydro-4H-spiro[naphthalene-1,2'-oxolane]-5'-ylacetic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(C)CC(=O)OCC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]11CC[C@@](C)(CC(O)=O)O1 |
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InChI Identifier | InChI=1S/C25H40O5/c1-17(2)14-21(28)29-16-18-8-9-19-22(3,4)10-7-11-24(19,6)25(18)13-12-23(5,30-25)15-20(26)27/h8,17,19H,7,9-16H2,1-6H3,(H,26,27)/t19-,23-,24-,25+/m0/s1 |
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InChI Key | ZEDXXHHRKVXEAL-YUSVDLJSSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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
- Grindelane diterpenoid
- Fatty acid ester
- Dicarboxylic acid or derivatives
- Fatty acyl
- Tetrahydrofuran
- Carboxylic acid ester
- Carboxylic acid derivative
- Carboxylic acid
- Dialkyl ether
- Oxacycle
- Ether
- Organoheterocyclic compound
- Organic oxide
- Hydrocarbon derivative
- Organic oxygen compound
- Carbonyl group
- 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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