Record Information |
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Version | 1.0 |
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Created at | 2022-09-11 19:09:32 UTC |
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Updated at | 2022-09-11 19:09:32 UTC |
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NP-MRD ID | NP0318577 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {6-[(6-hydroxy-5,5,8a-trimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl)methyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl}methyl 2,3-dihydroxybutanoate |
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Description | {6-[(6-Hydroxy-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl)methyl]-2,5-dioxo-7-oxabicyclo[4.1.0]Hept-3-en-3-yl}methyl 2,3-dihydroxybutanoate belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. Based on a literature review very few articles have been published on {6-[(6-hydroxy-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl)methyl]-2,5-dioxo-7-oxabicyclo[4.1.0]Hept-3-en-3-yl}methyl 2,3-dihydroxybutanoate. |
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Structure | CC(O)C(O)C(=O)OCC1=CC(=O)C2(CC3C(=C)CCC4C(C)(C)C(O)CCC34C)OC2C1=O InChI=1S/C26H36O8/c1-13-6-7-17-24(3,4)18(28)8-9-25(17,5)16(13)11-26-19(29)10-15(21(31)22(26)34-26)12-33-23(32)20(30)14(2)27/h10,14,16-18,20,22,27-28,30H,1,6-9,11-12H2,2-5H3 |
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Synonyms | Value | Source |
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{6-[(6-hydroxy-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl)methyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl}methyl 2,3-dihydroxybutanoic acid | Generator |
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Chemical Formula | C26H36O8 |
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Average Mass | 476.5660 Da |
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Monoisotopic Mass | 476.24102 Da |
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IUPAC Name | {6-[(6-hydroxy-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl)methyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl}methyl 2,3-dihydroxybutanoate |
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Traditional Name | {6-[(6-hydroxy-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl)methyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl}methyl 2,3-dihydroxybutanoate |
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CAS Registry Number | Not Available |
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SMILES | CC(O)C(O)C(=O)OCC1=CC(=O)C2(CC3C(=C)CCC4C(C)(C)C(O)CCC34C)OC2C1=O |
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InChI Identifier | InChI=1S/C26H36O8/c1-13-6-7-17-24(3,4)18(28)8-9-25(17,5)16(13)11-26-19(29)10-15(21(31)22(26)34-26)12-33-23(32)20(30)14(2)27/h10,14,16-18,20,22,27-28,30H,1,6-9,11-12H2,2-5H3 |
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InChI Key | WTPCVDMJSKOJKE-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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Hydroxy acids and derivatives |
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Sub Class | Beta hydroxy acids and derivatives |
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Direct Parent | Beta hydroxy acids and derivatives |
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Alternative Parents | |
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Substituents | - Cyclohexenone
- Fatty acid ester
- Beta-hydroxy acid
- Fatty acyl
- Monosaccharide
- Cyclic alcohol
- Secondary alcohol
- Ketone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Ether
- Oxirane
- Dialkyl ether
- Carboxylic acid derivative
- 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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