Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 10:37:47 UTC |
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Updated at | 2022-09-09 10:37:47 UTC |
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NP-MRD ID | NP0283387 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [(1r,3as,5as,5br,7ar,9s,11ar,11br,13ar,13br)-9-hydroxy-3a-(methoxycarbonyl)-5b,8,8,11a-tetramethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-5a-yl]methyl benzoate |
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Description | 3Beta-Hydroxy-27-benzoyloxylupa-20(29)-ene-28-oic acid methyl ester belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. [(1r,3as,5as,5br,7ar,9s,11ar,11br,13ar,13br)-9-hydroxy-3a-(methoxycarbonyl)-5b,8,8,11a-tetramethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-5a-yl]methyl benzoate is found in Helicteres angustifolia. Based on a literature review very few articles have been published on 3beta-Hydroxy-27-benzoyloxylupa-20(29)-ene-28-oic acid methyl ester. |
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Structure | COC(=O)[C@]12CC[C@H]([C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(COC(=O)C1=CC=CC=C1)CC2)C(C)=C InChI=1S/C38H54O5/c1-24(2)26-15-20-37(33(41)42-7)21-22-38(23-43-32(40)25-11-9-8-10-12-25)27(31(26)37)13-14-29-35(5)18-17-30(39)34(3,4)28(35)16-19-36(29,38)6/h8-12,26-31,39H,1,13-23H2,2-7H3/t26-,27+,28-,29+,30-,31+,35-,36+,37-,38-/m0/s1 |
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Synonyms | Value | Source |
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3b-Hydroxy-27-benzoyloxylupa-20(29)-ene-28-Oate methyl ester | Generator | 3b-Hydroxy-27-benzoyloxylupa-20(29)-ene-28-Oic acid methyl ester | Generator | 3beta-Hydroxy-27-benzoyloxylupa-20(29)-ene-28-Oate methyl ester | Generator | 3Β-hydroxy-27-benzoyloxylupa-20(29)-ene-28-Oate methyl ester | Generator | 3Β-hydroxy-27-benzoyloxylupa-20(29)-ene-28-Oic acid methyl ester | Generator |
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Chemical Formula | C38H54O5 |
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Average Mass | 590.8450 Da |
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Monoisotopic Mass | 590.39712 Da |
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IUPAC Name | methyl (1R,2S,5S,8R,9R,10R,13R,14R,17S,19R)-2-[(benzoyloxy)methyl]-17-hydroxy-1,14,18,18-tetramethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-5-carboxylate |
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Traditional Name | methyl (1R,2S,5S,8R,9R,10R,13R,14R,17S,19R)-2-[(benzoyloxy)methyl]-17-hydroxy-1,14,18,18-tetramethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-5-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)[C@]12CC[C@H]([C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(COC(=O)C1=CC=CC=C1)CC2)C(C)=C |
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InChI Identifier | InChI=1S/C38H54O5/c1-24(2)26-15-20-37(33(41)42-7)21-22-38(23-43-32(40)25-11-9-8-10-12-25)27(31(26)37)13-14-29-35(5)18-17-30(39)34(3,4)28(35)16-19-36(29,38)6/h8-12,26-31,39H,1,13-23H2,2-7H3/t26-,27+,28-,29+,30-,31+,35-,36+,37-,38-/m0/s1 |
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InChI Key | OTMSXKDOMJSATA-WWQOKUFPSA-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
- 18-oxosteroid
- Oxosteroid
- Steroid
- Benzoate ester
- Benzoic acid or derivatives
- Benzoyl
- Benzenoid
- Dicarboxylic acid or derivatives
- Monocyclic benzene moiety
- Cyclic alcohol
- Methyl ester
- Secondary alcohol
- Carboxylic acid ester
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- Organic oxide
- Organic oxygen 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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