Record Information |
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Version | 1.0 |
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Created at | 2022-09-08 20:59:37 UTC |
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Updated at | 2022-09-08 20:59:37 UTC |
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NP-MRD ID | NP0273826 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [(1s,4as,7r,9s,10as)-7-ethenyl-9-hydroxy-1,4a,7-trimethyl-8-oxo-2,3,4,5,6,9,10,10a-octahydrophenanthren-1-yl]acetic acid |
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Description | 2-[(1S,4aS,7R,9S,10aS)-7-ethenyl-9-hydroxy-1,4a,7-trimethyl-8-oxo-1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydrophenanthren-1-yl]acetic acid belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. [(1s,4as,7r,9s,10as)-7-ethenyl-9-hydroxy-1,4a,7-trimethyl-8-oxo-2,3,4,5,6,9,10,10a-octahydrophenanthren-1-yl]acetic acid is found in Rhizoclonium hieroglyphicum. Based on a literature review very few articles have been published on 2-[(1S,4aS,7R,9S,10aS)-7-ethenyl-9-hydroxy-1,4a,7-trimethyl-8-oxo-1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydrophenanthren-1-yl]acetic acid. |
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Structure | C[C@@]1(CC(O)=O)CCC[C@@]2(C)[C@H]1C[C@H](O)C1=C2CC[C@](C)(C=C)C1=O InChI=1S/C21H30O4/c1-5-19(2)10-7-13-17(18(19)25)14(22)11-15-20(3,12-16(23)24)8-6-9-21(13,15)4/h5,14-15,22H,1,6-12H2,2-4H3,(H,23,24)/t14-,15-,19-,20-,21+/m0/s1 |
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Synonyms | Value | Source |
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2-[(1S,4AS,7R,9S,10as)-7-ethenyl-9-hydroxy-1,4a,7-trimethyl-8-oxo-1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydrophenanthren-1-yl]acetate | Generator |
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Chemical Formula | C21H30O4 |
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Average Mass | 346.4670 Da |
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Monoisotopic Mass | 346.21441 Da |
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IUPAC Name | 2-[(1S,4aS,7R,9S,10aS)-7-ethenyl-9-hydroxy-1,4a,7-trimethyl-8-oxo-1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydrophenanthren-1-yl]acetic acid |
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Traditional Name | [(1S,4aS,7R,9S,10aS)-7-ethenyl-9-hydroxy-1,4a,7-trimethyl-8-oxo-2,3,4,5,6,9,10,10a-octahydrophenanthren-1-yl]acetic acid |
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CAS Registry Number | Not Available |
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SMILES | C[C@@]1(CC(O)=O)CCC[C@@]2(C)[C@H]1C[C@H](O)C1=C2CC[C@](C)(C=C)C1=O |
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InChI Identifier | InChI=1S/C21H30O4/c1-5-19(2)10-7-13-17(18(19)25)14(22)11-15-20(3,12-16(23)24)8-6-9-21(13,15)4/h5,14-15,22H,1,6-12H2,2-4H3,(H,23,24)/t14-,15-,19-,20-,21+/m0/s1 |
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InChI Key | CUHDCNBVGDPHOY-XHXJHSHESA-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 diterpenoids. These are terpene compounds formed by four 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 | Diterpenoids |
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Direct Parent | Diterpenoids |
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Alternative Parents | |
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Substituents | - Diterpenoid
- Pimarane diterpenoid
- Hydrophenanthrene
- Phenanthrene
- Cyclohexenone
- Ketone
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Organooxygen compound
- 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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