Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 22:35:18 UTC |
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Updated at | 2022-09-09 22:35:18 UTC |
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NP-MRD ID | NP0291477 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,4ar,5s,6s,8as)-6-hydroxy-5-[(3e)-5-hydroxy-3-methylpent-3-en-1-yl]-1,4a,6-trimethyl-hexahydro-2h-naphthalene-1-carbaldehyde |
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Description | (1S,4aR,5S,6S,8aS)-6-hydroxy-5-[(3E)-5-hydroxy-3-methylpent-3-en-1-yl]-1,4a,6-trimethyl-decahydronaphthalene-1-carbaldehyde belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. (1s,4ar,5s,6s,8as)-6-hydroxy-5-[(3e)-5-hydroxy-3-methylpent-3-en-1-yl]-1,4a,6-trimethyl-hexahydro-2h-naphthalene-1-carbaldehyde is found in Olearia teretifolia. Based on a literature review very few articles have been published on (1S,4aR,5S,6S,8aS)-6-hydroxy-5-[(3E)-5-hydroxy-3-methylpent-3-en-1-yl]-1,4a,6-trimethyl-decahydronaphthalene-1-carbaldehyde. |
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Structure | C\C(CC[C@@H]1[C@@](C)(O)CC[C@@H]2[C@](C)(CCC[C@@]12C)C=O)=C/CO InChI=1S/C20H34O3/c1-15(9-13-21)6-7-17-19(3)11-5-10-18(2,14-22)16(19)8-12-20(17,4)23/h9,14,16-17,21,23H,5-8,10-13H2,1-4H3/b15-9+/t16-,17+,18-,19-,20+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C20H34O3 |
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Average Mass | 322.4890 Da |
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Monoisotopic Mass | 322.25079 Da |
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IUPAC Name | (1S,4aR,5S,6S,8aS)-6-hydroxy-5-[(3E)-5-hydroxy-3-methylpent-3-en-1-yl]-1,4a,6-trimethyl-decahydronaphthalene-1-carbaldehyde |
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Traditional Name | (1S,4aR,5S,6S,8aS)-6-hydroxy-5-[(3E)-5-hydroxy-3-methylpent-3-en-1-yl]-1,4a,6-trimethyl-hexahydro-2H-naphthalene-1-carbaldehyde |
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CAS Registry Number | Not Available |
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SMILES | C\C(CC[C@@H]1[C@@](C)(O)CC[C@@H]2[C@](C)(CCC[C@@]12C)C=O)=C/CO |
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InChI Identifier | InChI=1S/C20H34O3/c1-15(9-13-21)6-7-17-19(3)11-5-10-18(2,14-22)16(19)8-12-20(17,4)23/h9,14,16-17,21,23H,5-8,10-13H2,1-4H3/b15-9+/t16-,17+,18-,19-,20+/m1/s1 |
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InChI Key | CQAZVEHOHSEEFJ-OXEKIJAASA-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
- Labdane diterpenoid
- Fatty alcohol
- Fatty acyl
- Tertiary alcohol
- Cyclic alcohol
- 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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