Record Information |
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Version | 2.0 |
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Created at | 2022-09-06 17:28:41 UTC |
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Updated at | 2022-09-06 17:28:41 UTC |
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NP-MRD ID | NP0235063 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,2s,4ar,8ar)-1-hydroxy-1,4a-dimethyl-6-oxo-7-(propan-2-ylidene)-hexahydronaphthalen-2-yl (2s,3s)-2,3-dihydroxy-2-methylbutanoate |
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Description | (1S,2S,4aR,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-(propan-2-ylidene)-decahydronaphthalen-2-yl (2S,3S)-2,3-dihydroxy-2-methylbutanoate belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. (1s,2s,4ar,8ar)-1-hydroxy-1,4a-dimethyl-6-oxo-7-(propan-2-ylidene)-hexahydronaphthalen-2-yl (2s,3s)-2,3-dihydroxy-2-methylbutanoate is found in Pluchea sagittalis. Based on a literature review very few articles have been published on (1S,2S,4aR,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-(propan-2-ylidene)-decahydronaphthalen-2-yl (2S,3S)-2,3-dihydroxy-2-methylbutanoate. |
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Structure | C[C@H](O)[C@](C)(O)C(=O)O[C@H]1CC[C@]2(C)CC(=O)C(C[C@H]2[C@]1(C)O)=C(C)C InChI=1S/C20H32O6/c1-11(2)13-9-15-18(4,10-14(13)22)8-7-16(20(15,6)25)26-17(23)19(5,24)12(3)21/h12,15-16,21,24-25H,7-10H2,1-6H3/t12-,15+,16-,18+,19-,20-/m0/s1 |
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Synonyms | Value | Source |
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(1S,2S,4AR,8ar)-1-hydroxy-1,4a-dimethyl-6-oxo-7-(propan-2-ylidene)-decahydronaphthalen-2-yl (2S,3S)-2,3-dihydroxy-2-methylbutanoic acid | Generator |
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Chemical Formula | C20H32O6 |
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Average Mass | 368.4700 Da |
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Monoisotopic Mass | 368.21989 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | C[C@H](O)[C@](C)(O)C(=O)O[C@H]1CC[C@]2(C)CC(=O)C(C[C@H]2[C@]1(C)O)=C(C)C |
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InChI Identifier | InChI=1S/C20H32O6/c1-11(2)13-9-15-18(4,10-14(13)22)8-7-16(20(15,6)25)26-17(23)19(5,24)12(3)21/h12,15-16,21,24-25H,7-10H2,1-6H3/t12-,15+,16-,18+,19-,20-/m0/s1 |
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InChI Key | XZJZTSNVPYIDKK-LHLWPPBNSA-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
- Beta-hydroxy acid
- Fatty acid ester
- Fatty acyl
- Hydroxy acid
- Cyclic alcohol
- Tertiary alcohol
- Carboxylic acid ester
- Cyclic ketone
- Ketone
- Secondary alcohol
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Organic oxygen compound
- Organooxygen compound
- Carbonyl group
- 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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