Record Information |
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Version | 2.0 |
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Created at | 2022-09-11 06:42:49 UTC |
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Updated at | 2022-09-11 06:42:49 UTC |
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NP-MRD ID | NP0311008 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-{[(1r,4as,5r,6r,8as)-6-bromo-5-[(3r)-4-bromo-3-chloro-4-methylpentyl]-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]methyl}-4,6-dibromophenol |
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Description | 2-{[(1R,4aS,5R,6R,8aS)-6-bromo-5-[(3R)-4-bromo-3-chloro-4-methylpentyl]-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]methyl}-4,6-dibromophenol belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 2-{[(1r,4as,5r,6r,8as)-6-bromo-5-[(3r)-4-bromo-3-chloro-4-methylpentyl]-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]methyl}-4,6-dibromophenol is found in Callophycus serratus. Based on a literature review very few articles have been published on 2-{[(1R,4aS,5R,6R,8aS)-6-bromo-5-[(3R)-4-bromo-3-chloro-4-methylpentyl]-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]methyl}-4,6-dibromophenol. |
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Structure | CC(C)(Br)[C@H](Cl)CC[C@@]1(C)[C@H](Br)CC[C@@]2(C)[C@H](CC3=CC(Br)=CC(Br)=C3O)C(=C)CC[C@H]12 InChI=1S/C26H35Br4ClO/c1-15-6-7-20-25(4,18(15)13-16-12-17(27)14-19(28)23(16)32)10-8-21(29)26(20,5)11-9-22(31)24(2,3)30/h12,14,18,20-22,32H,1,6-11,13H2,2-5H3/t18-,20+,21-,22-,25+,26-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C26H35Br4ClO |
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Average Mass | 718.6300 Da |
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Monoisotopic Mass | 713.91100 Da |
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IUPAC Name | 2-{[(1R,4aS,5R,6R,8aS)-6-bromo-5-[(3R)-4-bromo-3-chloro-4-methylpentyl]-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]methyl}-4,6-dibromophenol |
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Traditional Name | 2-{[(1R,4aS,5R,6R,8aS)-6-bromo-5-[(3R)-4-bromo-3-chloro-4-methylpentyl]-5,8a-dimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]methyl}-4,6-dibromophenol |
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CAS Registry Number | Not Available |
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SMILES | CC(C)(Br)[C@H](Cl)CC[C@@]1(C)[C@H](Br)CC[C@@]2(C)[C@H](CC3=CC(Br)=CC(Br)=C3O)C(=C)CC[C@H]12 |
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InChI Identifier | InChI=1S/C26H35Br4ClO/c1-15-6-7-20-25(4,18(15)13-16-12-17(27)14-19(28)23(16)32)10-8-21(29)26(20,5)11-9-22(31)24(2,3)30/h12,14,18,20-22,32H,1,6-11,13H2,2-5H3/t18-,20+,21-,22-,25+,26-/m1/s1 |
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InChI Key | NFMVWIXBGOEENC-SQCBNSKFSA-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
- 4-bromophenol
- 4-halophenol
- 2-halophenol
- 2-bromophenol
- Bromobenzene
- Halobenzene
- Phenol
- Aryl bromide
- Aryl halide
- Monocyclic benzene moiety
- Benzenoid
- Hydrocarbon derivative
- Organic oxygen compound
- Alkyl halide
- Alkyl chloride
- Alkyl bromide
- Organooxygen compound
- Organochloride
- Organobromide
- Organohalogen compound
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic 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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