Record Information |
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Version | 2.0 |
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Created at | 2022-09-09 14:53:11 UTC |
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Updated at | 2022-09-09 14:53:11 UTC |
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NP-MRD ID | NP0286350 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,3s,4as,6ar,6bs,8ar,12ar,14r,14as,14bs)-1,14-dihydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl acetate |
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Description | 3Beta-Acetoxyoleana-12-ene-1beta,11alpha-diol, also known as 3β-acetoxyoleana-12-ene-1β,11α-diol, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (1r,3s,4as,6ar,6bs,8ar,12ar,14r,14as,14bs)-1,14-dihydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl acetate is found in Dendrophthoe falcata. Based on a literature review very few articles have been published on 3beta-Acetoxyoleana-12-ene-1beta,11alpha-diol. |
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Structure | CC(=O)O[C@H]1C[C@@H](O)[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2[C@H](O)C=C2[C@@H]4CC(C)(C)CC[C@]4(C)CC[C@@]32C)C1(C)C InChI=1S/C32H52O4/c1-19(33)36-25-17-24(35)32(9)23(28(25,4)5)10-11-31(8)26(32)22(34)16-20-21-18-27(2,3)12-13-29(21,6)14-15-30(20,31)7/h16,21-26,34-35H,10-15,17-18H2,1-9H3/t21-,22+,23-,24+,25-,26-,29+,30+,31+,32+/m0/s1 |
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Synonyms | Value | Source |
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3b-Acetoxyoleana-12-ene-1b,11a-diol | Generator | 3Β-acetoxyoleana-12-ene-1β,11α-diol | Generator |
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Chemical Formula | C32H52O4 |
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Average Mass | 500.7640 Da |
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Monoisotopic Mass | 500.38656 Da |
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IUPAC Name | (1R,3S,4aS,6aR,6bS,8aR,12aR,14R,14aS,14bS)-1,14-dihydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl acetate |
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Traditional Name | (1R,3S,4aS,6aR,6bS,8aR,12aR,14R,14aS,14bS)-1,14-dihydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)O[C@H]1C[C@@H](O)[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2[C@H](O)C=C2[C@@H]4CC(C)(C)CC[C@]4(C)CC[C@@]32C)C1(C)C |
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InChI Identifier | InChI=1S/C32H52O4/c1-19(33)36-25-17-24(35)32(9)23(28(25,4)5)10-11-31(8)26(32)22(34)16-20-21-18-27(2,3)12-13-29(21,6)14-15-30(20,31)7/h16,21-26,34-35H,10-15,17-18H2,1-9H3/t21-,22+,23-,24+,25-,26-,29+,30+,31+,32+/m0/s1 |
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InChI Key | XTFVPZUVGUQJDI-AARHHMMNSA-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
- Cyclic alcohol
- Secondary alcohol
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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