| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-08 05:47:12 UTC |
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| Updated at | 2022-09-08 05:47:12 UTC |
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| NP-MRD ID | NP0262802 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (3ar,5ar,9r,10ar)-9-hydroxy-8-(hydroxymethyl)-1-[(2s)-1-hydroxypropan-2-yl]-3a,5a-dimethyl-2h,3h,4h,5h,9h,10h,10ah-cyclohepta[e]inden-6-one |
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| Description | (3AR,5aR,9R,10aR)-9-hydroxy-8-(hydroxymethyl)-1-[(2S)-1-hydroxypropan-2-yl]-3a,5a-dimethyl-2H,3H,3aH,4H,5H,5aH,6H,9H,10H,10aH-cyclohepta[e]inden-6-one belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. (3ar,5ar,9r,10ar)-9-hydroxy-8-(hydroxymethyl)-1-[(2s)-1-hydroxypropan-2-yl]-3a,5a-dimethyl-2h,3h,4h,5h,9h,10h,10ah-cyclohepta[e]inden-6-one is found in Cyathus helenae. Based on a literature review very few articles have been published on (3aR,5aR,9R,10aR)-9-hydroxy-8-(hydroxymethyl)-1-[(2S)-1-hydroxypropan-2-yl]-3a,5a-dimethyl-2H,3H,3aH,4H,5H,5aH,6H,9H,10H,10aH-cyclohepta[e]inden-6-one. |
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| Structure | C[C@H](CO)C1=C2[C@H]3C[C@@H](O)C(CO)=CC(=O)[C@]3(C)CC[C@@]2(C)CC1 InChI=1S/C20H30O4/c1-12(10-21)14-4-5-19(2)6-7-20(3)15(18(14)19)9-16(23)13(11-22)8-17(20)24/h8,12,15-16,21-23H,4-7,9-11H2,1-3H3/t12-,15-,16-,19-,20-/m1/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 | (3aR,5aR,9R,10aR)-9-hydroxy-8-(hydroxymethyl)-1-[(2S)-1-hydroxypropan-2-yl]-3a,5a-dimethyl-2H,3H,3aH,4H,5H,5aH,6H,9H,10H,10aH-cyclohepta[e]inden-6-one |
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| Traditional Name | (3aR,5aR,9R,10aR)-9-hydroxy-8-(hydroxymethyl)-1-[(2S)-1-hydroxypropan-2-yl]-3a,5a-dimethyl-2H,3H,4H,5H,9H,10H,10aH-cyclohepta[e]inden-6-one |
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| CAS Registry Number | Not Available |
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| SMILES | C[C@H](CO)C1=C2[C@H]3C[C@@H](O)C(CO)=CC(=O)[C@]3(C)CC[C@@]2(C)CC1 |
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| InChI Identifier | InChI=1S/C20H30O4/c1-12(10-21)14-4-5-19(2)6-7-20(3)15(18(14)19)9-16(23)13(11-22)8-17(20)24/h8,12,15-16,21-23H,4-7,9-11H2,1-3H3/t12-,15-,16-,19-,20-/m1/s1 |
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| InChI Key | SBABRWMIXWNDTO-RHJJFIRISA-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
- Secondary alcohol
- Ketone
- 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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