Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 20:50:50 UTC |
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Updated at | 2022-09-07 20:50:51 UTC |
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NP-MRD ID | NP0256123 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,4as,6as,11s,15ar,15br)-2,2,4a,6a,9,13-hexamethyl-1h,3h,4h,5h,6h,7h,10h,11h,14h,15h,15ah,15bh-cycloundeca[a]naphthalene-1,11-diol |
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Description | (1S,4aS,6aS,11S,15aR,15bR)-2,2,4a,6a,9,13-hexamethyl-1H,2H,3H,4H,4aH,5H,6H,6aH,7H,10H,11H,14H,15H,15aH,15bH-cycloundeca[a]naphthalene-1,11-diol belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. (1s,4as,6as,11s,15ar,15br)-2,2,4a,6a,9,13-hexamethyl-1h,3h,4h,5h,6h,7h,10h,11h,14h,15h,15ah,15bh-cycloundeca[a]naphthalene-1,11-diol is found in Ceroplastes floridensis. It was first documented in 2002 (PMID: 35412727). Based on a literature review a significant number of articles have been published on (1S,4aS,6aS,11S,15aR,15bR)-2,2,4a,6a,9,13-hexamethyl-1H,2H,3H,4H,4aH,5H,6H,6aH,7H,10H,11H,14H,15H,15aH,15bH-cycloundeca[a]naphthalene-1,11-diol (PMID: 27466641) (PMID: 36099392) (PMID: 31661213) (PMID: 31593386) (PMID: 29589881) (PMID: 29337482). |
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Structure | C\C1=C/[C@@H](O)C\C(C)=C/C[C@]2(C)CC[C@@]3(C)CCC(C)(C)[C@@H](O)[C@@H]3[C@H]2CC1 InChI=1S/C25H42O2/c1-17-7-8-20-21-22(27)23(3,4)11-12-25(21,6)14-13-24(20,5)10-9-18(2)16-19(26)15-17/h9,15,19-22,26-27H,7-8,10-14,16H2,1-6H3/b17-15+,18-9-/t19-,20-,21+,22+,24-,25-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C25H42O2 |
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Average Mass | 374.6090 Da |
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Monoisotopic Mass | 374.31848 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 | C\C1=C/[C@@H](O)C\C(C)=C/C[C@]2(C)CC[C@@]3(C)CCC(C)(C)[C@@H](O)[C@@H]3[C@H]2CC1 |
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InChI Identifier | InChI=1S/C25H42O2/c1-17-7-8-20-21-22(27)23(3,4)11-12-25(21,6)14-13-24(20,5)10-9-18(2)16-19(26)15-17/h9,15,19-22,26-27H,7-8,10-14,16H2,1-6H3/b17-15+,18-9-/t19-,20-,21+,22+,24-,25-/m1/s1 |
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InChI Key | MGTAYOKGQOZSLL-NAMNUYHQSA-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 sesterterpenoids. These are terpenes composed of five consecutive 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 | Sesterterpenoids |
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Direct Parent | Sesterterpenoids |
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Alternative Parents | |
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Substituents | - Sesterterpenoid
- Cyclic alcohol
- Secondary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- 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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