Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 21:48:48 UTC |
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Updated at | 2022-09-09 21:48:48 UTC |
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NP-MRD ID | NP0290919 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (3s)-5-{[(1r,3as,4s,12as)-4-(acetyloxy)-1-(2-hydroxypropan-2-yl)-3a-methyl-10-methylidene-9-oxo-1h,2h,3h,4h,7h,8h,11h,12h,12ah-cyclopenta[11]annulen-6-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid |
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Description | (3S)-5-{[(1R,3aS,4S,12aS)-4-(acetyloxy)-1-(2-hydroxypropan-2-yl)-3a-methyl-10-methylidene-9-oxo-1H,2H,3H,3aH,4H,7H,8H,9H,10H,11H,12H,12aH-cyclopenta[11]annulen-6-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review very few articles have been published on (3S)-5-{[(1R,3aS,4S,12aS)-4-(acetyloxy)-1-(2-hydroxypropan-2-yl)-3a-methyl-10-methylidene-9-oxo-1H,2H,3H,3aH,4H,7H,8H,9H,10H,11H,12H,12aH-cyclopenta[11]annulen-6-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid. |
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Structure | CC(=O)O[C@H]1\C=C(COC(=O)C[C@@](C)(O)CC(O)=O)\CCC(=O)C(=C)CC[C@H]2[C@@H](CC[C@]12C)C(C)(C)O InChI=1S/C28H42O9/c1-17-7-9-21-20(26(3,4)34)11-12-28(21,6)23(37-18(2)29)13-19(8-10-22(17)30)16-36-25(33)15-27(5,35)14-24(31)32/h13,20-21,23,34-35H,1,7-12,14-16H2,2-6H3,(H,31,32)/b19-13-/t20-,21+,23+,27+,28+/m1/s1 |
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Synonyms | Value | Source |
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(3S)-5-{[(1R,3as,4S,12as)-4-(acetyloxy)-1-(2-hydroxypropan-2-yl)-3a-methyl-10-methylidene-9-oxo-1H,2H,3H,3ah,4H,7H,8H,9H,10H,11H,12H,12ah-cyclopenta[11]annulen-6-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoate | Generator |
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Chemical Formula | C28H42O9 |
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Average Mass | 522.6350 Da |
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Monoisotopic Mass | 522.28288 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 | CC(=O)O[C@H]1\C=C(COC(=O)C[C@@](C)(O)CC(O)=O)\CCC(=O)C(=C)CC[C@H]2[C@@H](CC[C@]12C)C(C)(C)O |
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InChI Identifier | InChI=1S/C28H42O9/c1-17-7-9-21-20(26(3,4)34)11-12-28(21,6)23(37-18(2)29)13-19(8-10-22(17)30)16-36-25(33)15-27(5,35)14-24(31)32/h13,20-21,23,34-35H,1,7-12,14-16H2,2-6H3,(H,31,32)/b19-13-/t20-,21+,23+,27+,28+/m1/s1 |
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InChI Key | UEGOATROGDUXGQ-COEPKVHJSA-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 | Not Available |
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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
- Tricarboxylic acid or derivatives
- Fatty acid ester
- Fatty acyl
- Tertiary alcohol
- Carboxylic acid ester
- Ketone
- Cyclic ketone
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxide
- Organic oxygen compound
- Alcohol
- Organooxygen compound
- Hydrocarbon derivative
- 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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