Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 20:54:57 UTC |
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Updated at | 2022-09-07 20:54:57 UTC |
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NP-MRD ID | NP0256180 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (4ar,4bs,7s,8as,10as)-7-(2-hydroxyacetyl)-1-(hydroxymethylidene)-4b,7,10a-trimethyl-octahydro-3h-phenanthren-2-one |
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Description | (4AR,4bS,7S,8aS,10aS)-7-(2-hydroxyacetyl)-1-(hydroxymethylidene)-4b,7,10a-trimethyl-tetradecahydrophenanthren-2-one belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. (4ar,4bs,7s,8as,10as)-7-(2-hydroxyacetyl)-1-(hydroxymethylidene)-4b,7,10a-trimethyl-octahydro-3h-phenanthren-2-one is found in Ceriops tagal. Based on a literature review very few articles have been published on (4aR,4bS,7S,8aS,10aS)-7-(2-hydroxyacetyl)-1-(hydroxymethylidene)-4b,7,10a-trimethyl-tetradecahydrophenanthren-2-one. |
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Structure | C[C@@]1(CC[C@@]2(C)[C@@H](CC[C@@]3(C)[C@@H]2CCC(=O)C3=CO)C1)C(=O)CO InChI=1S/C20H30O4/c1-18(17(24)12-22)8-9-19(2)13(10-18)6-7-20(3)14(11-21)15(23)4-5-16(19)20/h11,13,16,21-22H,4-10,12H2,1-3H3/t13-,16+,18-,19-,20+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C20H30O4 |
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Average Mass | 334.4560 Da |
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Monoisotopic Mass | 334.21441 Da |
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IUPAC Name | (4aR,4bS,7S,8aS,10aS)-7-(2-hydroxyacetyl)-1-(hydroxymethylidene)-4b,7,10a-trimethyl-tetradecahydrophenanthren-2-one |
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Traditional Name | (4aR,4bS,7S,8aS,10aS)-7-(2-hydroxyacetyl)-1-(hydroxymethylidene)-4b,7,10a-trimethyl-octahydro-3H-phenanthren-2-one |
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CAS Registry Number | Not Available |
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SMILES | C[C@@]1(CC[C@@]2(C)[C@@H](CC[C@@]3(C)[C@@H]2CCC(=O)C3=CO)C1)C(=O)CO |
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InChI Identifier | InChI=1S/C20H30O4/c1-18(17(24)12-22)8-9-19(2)13(10-18)6-7-20(3)14(11-21)15(23)4-5-16(19)20/h11,13,16,21-22H,4-10,12H2,1-3H3/t13-,16+,18-,19-,20+/m0/s1 |
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InChI Key | VMABUJQSXCDKJR-MRZMTLLESA-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 colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. |
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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 | Colensane and clerodane diterpenoids |
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Alternative Parents | |
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Substituents | - Clerodane diterpenoid
- 18-oxosteroid
- Oxosteroid
- Steroid
- Phenanthrene
- Hydrophenanthrene
- Vinylogous acid
- Alpha-hydroxy ketone
- Cyclic ketone
- Ketone
- Enol
- 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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