Record Information |
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Version | 1.0 |
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Created at | 2022-09-05 02:22:51 UTC |
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Updated at | 2022-09-05 02:22:51 UTC |
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NP-MRD ID | NP0206212 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 4,4a,6-trihydroxy-2-[2-(2-hydroxyethyl)-2-methyl-3-(6-methylhept-3-en-2-yl)cyclopentyl]-8a-methyl-5,6,7,8-tetrahydro-4h-naphthalen-1-one |
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Description | 4,4A,6-trihydroxy-2-[2-(2-hydroxyethyl)-2-methyl-3-(6-methylhept-3-en-2-yl)cyclopentyl]-8a-methyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-one belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. 4,4a,6-trihydroxy-2-[2-(2-hydroxyethyl)-2-methyl-3-(6-methylhept-3-en-2-yl)cyclopentyl]-8a-methyl-5,6,7,8-tetrahydro-4h-naphthalen-1-one is found in Dysidea fragilis. Based on a literature review very few articles have been published on 4,4a,6-trihydroxy-2-[2-(2-hydroxyethyl)-2-methyl-3-(6-methylhept-3-en-2-yl)cyclopentyl]-8a-methyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-one. |
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Structure | CC(C)CC=CC(C)C1CCC(C2=CC(O)C3(O)CC(O)CCC3(C)C2=O)C1(C)CCO InChI=1S/C27H44O5/c1-17(2)7-6-8-18(3)21-9-10-22(25(21,4)13-14-28)20-15-23(30)27(32)16-19(29)11-12-26(27,5)24(20)31/h6,8,15,17-19,21-23,28-30,32H,7,9-14,16H2,1-5H3 |
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Synonyms | Not Available |
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Chemical Formula | C27H44O5 |
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Average Mass | 448.6440 Da |
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Monoisotopic Mass | 448.31887 Da |
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IUPAC Name | 4,4a,6-trihydroxy-2-[2-(2-hydroxyethyl)-2-methyl-3-(6-methylhept-3-en-2-yl)cyclopentyl]-8a-methyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-one |
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Traditional Name | 4,4a,6-trihydroxy-2-[2-(2-hydroxyethyl)-2-methyl-3-(6-methylhept-3-en-2-yl)cyclopentyl]-8a-methyl-5,6,7,8-tetrahydro-4H-naphthalen-1-one |
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CAS Registry Number | Not Available |
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SMILES | CC(C)CC=CC(C)C1CCC(C2=CC(O)C3(O)CC(O)CCC3(C)C2=O)C1(C)CCO |
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InChI Identifier | InChI=1S/C27H44O5/c1-17(2)7-6-8-18(3)21-9-10-22(25(21,4)13-14-28)20-15-23(30)27(32)16-19(29)11-12-26(27,5)24(20)31/h6,8,15,17-19,21-23,28-30,32H,7,9-14,16H2,1-5H3 |
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InChI Key | LTTIMTPEEUOKCQ-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 sesquiterpenoids. These are terpenes with three consecutive 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 | Sesquiterpenoids |
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Direct Parent | Sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Sesquiterpenoid
- Cyclohexenone
- Tertiary alcohol
- Cyclic alcohol
- Secondary alcohol
- Ketone
- Polyol
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Carbonyl group
- 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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