| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-04 18:13:29 UTC |
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| Updated at | 2022-09-04 18:13:29 UTC |
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| NP-MRD ID | NP0199561 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1ar,2s,3s,3as,6as,6br)-2-(hydroxymethyl)-3,5,5,6b-tetramethyl-hexahydro-1h-cyclopropa[e]indene-1a-carbaldehyde |
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| Description | (1AR,2S,3S,3aS,6aS,6bR)-2-(hydroxymethyl)-3,5,5,6b-tetramethyl-decahydrocyclopropa[e]indene-1a-carbaldehyde belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. (1ar,2s,3s,3as,6as,6br)-2-(hydroxymethyl)-3,5,5,6b-tetramethyl-hexahydro-1h-cyclopropa[e]indene-1a-carbaldehyde is found in Russula cuprea. Based on a literature review very few articles have been published on (1aR,2S,3S,3aS,6aS,6bR)-2-(hydroxymethyl)-3,5,5,6b-tetramethyl-decahydrocyclopropa[e]indene-1a-carbaldehyde. |
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| Structure | C[C@H]1[C@@H]2CC(C)(C)C[C@@H]2[C@@]2(C)C[C@@]2(C=O)[C@H]1CO InChI=1S/C16H26O2/c1-10-11-5-14(2,3)6-12(11)15(4)8-16(15,9-18)13(10)7-17/h9-13,17H,5-8H2,1-4H3/t10-,11-,12-,13-,15+,16+/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C16H26O2 |
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| Average Mass | 250.3820 Da |
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| Monoisotopic Mass | 250.19328 Da |
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| IUPAC Name | (1aR,2S,3S,3aS,6aS,6bR)-2-(hydroxymethyl)-3,5,5,6b-tetramethyl-decahydrocyclopropa[e]indene-1a-carbaldehyde |
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| Traditional Name | (1aR,2S,3S,3aS,6aS,6bR)-2-(hydroxymethyl)-3,5,5,6b-tetramethyl-hexahydro-1H-cyclopropa[e]indene-1a-carbaldehyde |
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| CAS Registry Number | Not Available |
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| SMILES | C[C@H]1[C@@H]2CC(C)(C)C[C@@H]2[C@@]2(C)C[C@@]2(C=O)[C@H]1CO |
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| InChI Identifier | InChI=1S/C16H26O2/c1-10-11-5-14(2,3)6-12(11)15(4)8-16(15,9-18)13(10)7-17/h9-13,17H,5-8H2,1-4H3/t10-,11-,12-,13-,15+,16+/m0/s1 |
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| InChI Key | OQGRKMOEWMSLFR-OBPPPDSMSA-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
- 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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