Record Information |
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Version | 1.0 |
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Created at | 2022-09-06 09:24:46 UTC |
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Updated at | 2022-09-06 09:24:46 UTC |
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NP-MRD ID | NP0229382 |
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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-(hydroxymethyl)-5b,8,8,11a-tetramethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-5a-carboxylic acid |
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Description | 3Beta,28-Dihydroxylup-20(29)-en-27-oic acid 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-(hydroxymethyl)-5b,8,8,11a-tetramethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-5a-carboxylic acid is found in Rhoiptelea chiliantha. Based on a literature review very few articles have been published on 3beta,28-Dihydroxylup-20(29)-en-27-oic acid. |
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Structure | CC(=C)[C@@H]1CC[C@]2(CO)CC[C@@]3([C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(O)=O InChI=1S/C30H48O4/c1-18(2)19-9-14-29(17-31)15-16-30(25(33)34)20(24(19)29)7-8-22-27(5)12-11-23(32)26(3,4)21(27)10-13-28(22,30)6/h19-24,31-32H,1,7-17H2,2-6H3,(H,33,34)/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30+/m0/s1 |
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Synonyms | Value | Source |
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3b,28-Dihydroxylup-20(29)-en-27-Oate | Generator | 3b,28-Dihydroxylup-20(29)-en-27-Oic acid | Generator | 3beta,28-Dihydroxylup-20(29)-en-27-Oate | Generator | 3Β,28-dihydroxylup-20(29)-en-27-Oate | Generator | 3Β,28-dihydroxylup-20(29)-en-27-Oic acid | Generator |
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Chemical Formula | C30H48O4 |
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Average Mass | 472.7100 Da |
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Monoisotopic Mass | 472.35526 Da |
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IUPAC Name | (1R,2S,5S,8R,9R,10R,13R,14R,17S,19R)-17-hydroxy-5-(hydroxymethyl)-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-2-carboxylic acid |
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Traditional Name | (1R,2S,5S,8R,9R,10R,13R,14R,17S,19R)-17-hydroxy-5-(hydroxymethyl)-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-2-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(=C)[C@@H]1CC[C@]2(CO)CC[C@@]3([C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(O)=O |
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InChI Identifier | InChI=1S/C30H48O4/c1-18(2)19-9-14-29(17-31)15-16-30(25(33)34)20(24(19)29)7-8-22-27(5)12-11-23(32)26(3,4)21(27)10-13-28(22,30)6/h19-24,31-32H,1,7-17H2,2-6H3,(H,33,34)/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30+/m0/s1 |
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InChI Key | MLOGFXXFERVGDB-FUKRSKRZSA-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
- 19-oxosteroid
- 18-hydroxysteroid
- Hydroxysteroid
- Oxosteroid
- Steroid
- Cyclic alcohol
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Primary alcohol
- Organooxygen compound
- Alcohol
- Carbonyl group
- Organic oxide
- Hydrocarbon derivative
- 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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