Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 00:46:11 UTC |
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Updated at | 2022-09-10 00:46:11 UTC |
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NP-MRD ID | NP0292984 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 5-[(1r,7s,8r,9r)-7-hydroxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.0¹,⁷]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid |
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Description | 5-[(1R,7S,8R,9R)-7-hydroxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.0¹,⁷]Tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. 5-[(1r,7s,8r,9r)-7-hydroxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.0¹,⁷]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid is found in Larix kaempferi and Pseudolarix amabilis. Based on a literature review very few articles have been published on 5-[(1R,7S,8R,9R)-7-hydroxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.0¹,⁷]Tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid. |
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Structure | CC(=CC=C[C@@]1(C)OC(=O)[C@@]23CC[C@@H]1[C@@]2(O)CCC(C)=CC3)C(O)=O InChI=1S/C20H26O5/c1-13-6-10-19-11-8-15(20(19,24)12-7-13)18(3,25-17(19)23)9-4-5-14(2)16(21)22/h4-6,9,15,24H,7-8,10-12H2,1-3H3,(H,21,22)/t15-,18+,19+,20-/m0/s1 |
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Synonyms | Value | Source |
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5-[(1R,7S,8R,9R)-7-Hydroxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.0,]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoate | Generator |
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Chemical Formula | C20H26O5 |
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Average Mass | 346.4230 Da |
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Monoisotopic Mass | 346.17802 Da |
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IUPAC Name | 5-[(1R,7S,8R,9R)-7-hydroxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.0^{1,7}]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid |
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Traditional Name | 5-[(1R,7S,8R,9R)-7-hydroxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.0^{1,7}]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(=CC=C[C@@]1(C)OC(=O)[C@@]23CC[C@@H]1[C@@]2(O)CCC(C)=CC3)C(O)=O |
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InChI Identifier | InChI=1S/C20H26O5/c1-13-6-10-19-11-8-15(20(19,24)12-7-13)18(3,25-17(19)23)9-4-5-14(2)16(21)22/h4-6,9,15,24H,7-8,10-12H2,1-3H3,(H,21,22)/t15-,18+,19+,20-/m0/s1 |
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InChI Key | MQOMHFMKUJFDBH-OBZTUIKSSA-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 diterpene lactones. These are diterpenoids containing a lactone moiety. |
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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 | Diterpene lactones |
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Alternative Parents | |
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Substituents | - Prenyldaucane diterpenoid
- Diterpenoid
- Diterpene lactone
- Medium-chain fatty acid
- Caprolactone
- Methyl-branched fatty acid
- Oxepane
- Delta_valerolactone
- Hydroxy fatty acid
- Heterocyclic fatty acid
- Delta valerolactone
- Branched fatty acid
- Fatty acyl
- Fatty acid
- Unsaturated fatty acid
- Oxane
- Dicarboxylic acid or derivatives
- Tertiary alcohol
- Cyclic alcohol
- Lactone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid
- 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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