Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 03:19:45 UTC |
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Updated at | 2022-09-10 03:19:45 UTC |
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NP-MRD ID | NP0294671 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,3ar,3br,5ar,7r,9ar,9br,11r,11ar)-1-[(2s,4e)-6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthrene-7,11-diol |
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Description | (20S,23E)-25-Hydroperoxy-5alpha-dammara-23-ene-3alpha,12beta,20-triol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (1s,3ar,3br,5ar,7r,9ar,9br,11r,11ar)-1-[(2s,4e)-6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthrene-7,11-diol is found in Proboscidea louisiana. Based on a literature review very few articles have been published on (20S,23E)-25-Hydroperoxy-5alpha-dammara-23-ene-3alpha,12beta,20-triol. |
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Structure | C[C@](O)(C\C=C\C(C)(C)OO)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@@H](O)C(C)(C)[C@@H]3CC[C@@]21C InChI=1S/C30H52O5/c1-25(2,35-34)13-9-14-30(8,33)19-10-16-29(7)24(19)20(31)18-22-27(5)15-12-23(32)26(3,4)21(27)11-17-28(22,29)6/h9,13,19-24,31-34H,10-12,14-18H2,1-8H3/b13-9+/t19-,20+,21-,22+,23+,24-,27-,28+,29+,30-/m0/s1 |
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Synonyms | Value | Source |
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(20S,23E)-25-Hydroperoxy-5a-dammara-23-ene-3a,12b,20-triol | Generator | (20S,23E)-25-Hydroperoxy-5α-dammara-23-ene-3α,12β,20-triol | Generator |
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Chemical Formula | C30H52O5 |
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Average Mass | 492.7410 Da |
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Monoisotopic Mass | 492.38147 Da |
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IUPAC Name | (1R,2R,5R,7R,10R,11R,14S,15R,16R)-14-[(2S,4E)-6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,16-diol |
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Traditional Name | (1R,2R,5R,7R,10R,11R,14S,15R,16R)-14-[(2S,4E)-6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,16-diol |
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CAS Registry Number | Not Available |
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SMILES | C[C@](O)(C\C=C\C(C)(C)OO)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@@H](O)C(C)(C)[C@@H]3CC[C@@]21C |
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InChI Identifier | InChI=1S/C30H52O5/c1-25(2,35-34)13-9-14-30(8,33)19-10-16-29(7)24(19)20(31)18-22-27(5)15-12-23(32)26(3,4)21(27)11-17-28(22,29)6/h9,13,19-24,31-34H,10-12,14-18H2,1-8H3/b13-9+/t19-,20+,21-,22+,23+,24-,27-,28+,29+,30-/m0/s1 |
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InChI Key | UNYVZURFRUMMAD-GBJBBDSLSA-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
- 20-hydroxysteroid
- 3-hydroxysteroid
- 12-hydroxysteroid
- Hydroxysteroid
- 3-alpha-hydroxysteroid
- 14-alpha-methylsteroid
- Steroid
- Tertiary alcohol
- Cyclic alcohol
- Secondary alcohol
- Hydroperoxide
- Peroxol
- Alkyl hydroperoxide
- Organooxygen compound
- Organic oxygen compound
- Hydrocarbon derivative
- 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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