| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-12 04:18:14 UTC |
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| Updated at | 2022-09-12 04:18:14 UTC |
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| NP-MRD ID | NP0324303 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1r)-4-[(1s,3s,6s,8r,11r,14s)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.0³,⁸]hexadecan-6-yl]-1-[(2s,5s)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-4-en-1-ol |
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| Description | (3S,6S,7R,10R,11S,14S,18R,19S,22S)-2,6,10,19,23-Pentamethyl-3-bromo-15-methylene-2,7:6,11:10,14:19,22-Tetraepoxytetracosane-18,23-diol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (1r)-4-[(1s,3s,6s,8r,11r,14s)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.0³,⁸]hexadecan-6-yl]-1-[(2s,5s)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-4-en-1-ol is found in Laurencia viridis. Based on a literature review very few articles have been published on (3S,6S,7R,10R,11S,14S,18R,19S,22S)-2,6,10,19,23-Pentamethyl-3-bromo-15-methylene-2,7:6,11:10,14:19,22-Tetraepoxytetracosane-18,23-diol. |
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| Structure | CC(C)(O)[C@@H]1CC[C@](C)(O1)[C@H](O)CCC(=C)[C@@H]1CC[C@@H]2O[C@@]3(C)CC[C@H](Br)C(C)(C)O[C@@H]3CC[C@@]2(C)O1 InChI=1S/C30H51BrO6/c1-19(9-11-22(32)28(6)17-14-23(36-28)26(2,3)33)20-10-12-24-29(7,34-20)18-15-25-30(8,37-24)16-13-21(31)27(4,5)35-25/h20-25,32-33H,1,9-18H2,2-8H3/t20-,21-,22+,23-,24-,25+,28-,29+,30-/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C30H51BrO6 |
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| Average Mass | 587.6360 Da |
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| Monoisotopic Mass | 586.28690 Da |
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| IUPAC Name | (1R)-4-[(1S,3S,6S,8R,11R,14S)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.0^{3,8}]hexadecan-6-yl]-1-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-4-en-1-ol |
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| Traditional Name | (1R)-4-[(1S,3S,6S,8R,11R,14S)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.0^{3,8}]hexadecan-6-yl]-1-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-4-en-1-ol |
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| CAS Registry Number | Not Available |
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| SMILES | CC(C)(O)[C@@H]1CC[C@](C)(O1)[C@H](O)CCC(=C)[C@@H]1CC[C@@H]2O[C@@]3(C)CC[C@H](Br)C(C)(C)O[C@@H]3CC[C@@]2(C)O1 |
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| InChI Identifier | InChI=1S/C30H51BrO6/c1-19(9-11-22(32)28(6)17-14-23(36-28)26(2,3)33)20-10-12-24-29(7,34-20)18-15-25-30(8,37-24)16-13-21(31)27(4,5)35-25/h20-25,32-33H,1,9-18H2,2-8H3/t20-,21-,22+,23-,24-,25+,28-,29+,30-/m0/s1 |
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| InChI Key | JMDJFTQQIIBAGR-GJYYDLNGSA-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 triterpenoids. These are terpene molecules containing six 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 | Triterpenoids |
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| Direct Parent | Triterpenoids |
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| Alternative Parents | |
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| Substituents | - Triterpenoid
- Oxepane
- Oxane
- Tertiary alcohol
- Tetrahydrofuran
- Secondary alcohol
- Ether
- Dialkyl ether
- Oxacycle
- Organoheterocyclic compound
- Alcohol
- Hydrocarbon derivative
- Organic oxygen compound
- Organooxygen compound
- Organobromide
- Organohalogen compound
- Alkyl halide
- Alkyl bromide
- Aliphatic heteropolycyclic compound
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| Molecular Framework | Aliphatic heteropolycyclic 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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