Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 01:50:52 UTC |
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Updated at | 2022-09-12 01:50:52 UTC |
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NP-MRD ID | NP0322832 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-({[6-hydroxy-10-methoxy-2-(8-methoxy-8-oxooctyl)-9-methyl-3-oxo-1,4,8-trioxaspiro[4.5]decan-7-yl]oxy}methyl)-13-isopropyl-5-methyltetracyclo[7.4.0.0²,¹¹.0⁴,⁸]tridec-12-ene-1,9-dicarboxylic acid |
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Description | 2-({[6-Hydroxy-10-methoxy-2-(8-methoxy-8-oxooctyl)-9-methyl-3-oxo-1,4,8-trioxaspiro[4.5]Decan-7-yl]oxy}methyl)-5-methyl-13-(propan-2-yl)tetracyclo[7.4.0.0²,¹¹.0⁴,⁸]Tridec-12-ene-1,9-dicarboxylic acid belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. 2-({[6-hydroxy-10-methoxy-2-(8-methoxy-8-oxooctyl)-9-methyl-3-oxo-1,4,8-trioxaspiro[4.5]decan-7-yl]oxy}methyl)-13-isopropyl-5-methyltetracyclo[7.4.0.0²,¹¹.0⁴,⁸]tridec-12-ene-1,9-dicarboxylic acid is found in Curvularia hawaiiensis. Based on a literature review very few articles have been published on 2-({[6-hydroxy-10-methoxy-2-(8-methoxy-8-oxooctyl)-9-methyl-3-oxo-1,4,8-trioxaspiro[4.5]Decan-7-yl]oxy}methyl)-5-methyl-13-(propan-2-yl)tetracyclo[7.4.0.0²,¹¹.0⁴,⁸]Tridec-12-ene-1,9-dicarboxylic acid. |
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Structure | COC1C(C)OC(OCC23CC4C(C)CCC4C4(CC2C=C(C(C)C)C34C(O)=O)C(O)=O)C(O)C11OC(CCCCCCCC(=O)OC)C(=O)O1 InChI=1S/C38H56O13/c1-20(2)26-16-23-17-36(33(42)43)25-15-14-21(3)24(25)18-35(23,37(26,36)34(44)45)19-48-32-29(40)38(30(47-6)22(4)49-32)50-27(31(41)51-38)12-10-8-7-9-11-13-28(39)46-5/h16,20-25,27,29-30,32,40H,7-15,17-19H2,1-6H3,(H,42,43)(H,44,45) |
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Synonyms | Value | Source |
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2-({[6-hydroxy-10-methoxy-2-(8-methoxy-8-oxooctyl)-9-methyl-3-oxo-1,4,8-trioxaspiro[4.5]decan-7-yl]oxy}methyl)-5-methyl-13-(propan-2-yl)tetracyclo[7.4.0.0,.0,]tridec-12-ene-1,9-dicarboxylate | Generator |
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Chemical Formula | C38H56O13 |
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Average Mass | 720.8530 Da |
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Monoisotopic Mass | 720.37209 Da |
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IUPAC Name | 2-({[6-hydroxy-10-methoxy-2-(8-methoxy-8-oxooctyl)-9-methyl-3-oxo-1,4,8-trioxaspiro[4.5]decan-7-yl]oxy}methyl)-5-methyl-13-(propan-2-yl)tetracyclo[7.4.0.0^{2,11}.0^{4,8}]tridec-12-ene-1,9-dicarboxylic acid |
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Traditional Name | 2-({[6-hydroxy-10-methoxy-2-(8-methoxy-8-oxooctyl)-9-methyl-3-oxo-1,4,8-trioxaspiro[4.5]decan-7-yl]oxy}methyl)-13-isopropyl-5-methyltetracyclo[7.4.0.0^{2,11}.0^{4,8}]tridec-12-ene-1,9-dicarboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | COC1C(C)OC(OCC23CC4C(C)CCC4C4(CC2C=C(C(C)C)C34C(O)=O)C(O)=O)C(O)C11OC(CCCCCCCC(=O)OC)C(=O)O1 |
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InChI Identifier | InChI=1S/C38H56O13/c1-20(2)26-16-23-17-36(33(42)43)25-15-14-21(3)24(25)18-35(23,37(26,36)34(44)45)19-48-32-29(40)38(30(47-6)22(4)49-32)50-27(31(41)51-38)12-10-8-7-9-11-13-28(39)46-5/h16,20-25,27,29-30,32,40H,7-15,17-19H2,1-6H3,(H,42,43)(H,44,45) |
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InChI Key | VINWBMDOZUDNHR-UHFFFAOYSA-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 terpene lactones. These are prenol lipids containing a lactone ring. |
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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 | Terpene lactones |
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Alternative Parents | |
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Substituents | - Terpene lactone
- Sesquiterpenoid
- Tetracarboxylic acid or derivatives
- O-glycosyl compound
- Glycosyl compound
- Ketal
- Fatty acid methyl ester
- Fatty acid ester
- Fatty acyl
- Oxane
- Monosaccharide
- Methyl ester
- Meta-dioxolane
- Secondary alcohol
- Lactone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Ether
- Dialkyl ether
- Carboxylic acid
- Carboxylic acid derivative
- Acetal
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- 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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