Record Information |
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Version | 1.0 |
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Created at | 2022-09-11 00:26:18 UTC |
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Updated at | 2022-09-11 00:26:18 UTC |
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NP-MRD ID | NP0307358 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (3as,5as,10as)-1-[(2r)-1-hydroxypropan-2-yl]-3a,5a-dimethyl-6-oxo-2h,3h,4h,5h,7h,10h,10ah-cyclohepta[e]indene-8-carbaldehyde |
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Description | 1-[(R)-1-Methyl-2-hydroxyethyl]-3aalpha,5abeta-dimethyl-6-oxo-2,3,3a,4,5,5a,6,7,10,10aalpha-decahydrocyclohepta[e]indene-8-carbaldehyde belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. (3as,5as,10as)-1-[(2r)-1-hydroxypropan-2-yl]-3a,5a-dimethyl-6-oxo-2h,3h,4h,5h,7h,10h,10ah-cyclohepta[e]indene-8-carbaldehyde is found in Sarcodon scabrosus. Based on a literature review very few articles have been published on 1-[(R)-1-Methyl-2-hydroxyethyl]-3aalpha,5abeta-dimethyl-6-oxo-2,3,3a,4,5,5a,6,7,10,10aalpha-decahydrocyclohepta[e]indene-8-carbaldehyde. |
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Structure | C[C@@H](CO)C1=C2[C@@H]3CC=C(CC(=O)[C@@]3(C)CC[C@]2(C)CC1)C=O InChI=1S/C20H28O3/c1-13(11-21)15-6-7-19(2)8-9-20(3)16(18(15)19)5-4-14(12-22)10-17(20)23/h4,12-13,16,21H,5-11H2,1-3H3/t13-,16-,19-,20-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C20H28O3 |
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Average Mass | 316.4410 Da |
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Monoisotopic Mass | 316.20384 Da |
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IUPAC Name | (3aS,5aS,10aS)-1-[(2R)-1-hydroxypropan-2-yl]-3a,5a-dimethyl-6-oxo-2H,3H,3aH,4H,5H,5aH,6H,7H,10H,10aH-cyclohepta[e]indene-8-carbaldehyde |
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Traditional Name | (3aS,5aS,10aS)-1-[(2R)-1-hydroxypropan-2-yl]-3a,5a-dimethyl-6-oxo-2H,3H,4H,5H,7H,10H,10aH-cyclohepta[e]indene-8-carbaldehyde |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H](CO)C1=C2[C@@H]3CC=C(CC(=O)[C@@]3(C)CC[C@]2(C)CC1)C=O |
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InChI Identifier | InChI=1S/C20H28O3/c1-13(11-21)15-6-7-19(2)8-9-20(3)16(18(15)19)5-4-14(12-22)10-17(20)23/h4,12-13,16,21H,5-11H2,1-3H3/t13-,16-,19-,20-/m0/s1 |
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InChI Key | QCQNVTLNEHGTQY-PQTDTLSBSA-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
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Carbonyl group
- Aldehyde
- 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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