Record Information |
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Version | 1.0 |
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Created at | 2022-04-28 16:48:35 UTC |
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Updated at | 2022-04-28 16:48:35 UTC |
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NP-MRD ID | NP0071424 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 12-Oxolantanolic acid |
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Description | 3Alpha-Hydroxy-11-oxo-3,25-epoxyoleana-12-ene-28-oic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 12-Oxolantanolic acid is found in Lantana camara and Lantana camara LINN. . Based on a literature review very few articles have been published on 3alpha-Hydroxy-11-oxo-3,25-epoxyoleana-12-ene-28-oic acid. |
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Structure | CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC(=O)[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@]5(O)CC[C@]43CO5)[C@@H]2C1)C(O)=O InChI=1S/C30H44O5/c1-24(2)9-11-28(23(32)33)12-10-26(5)18(19(28)16-24)15-20(31)22-27(26,6)8-7-21-25(3,4)30(34)14-13-29(21,22)17-35-30/h15,19,21-22,34H,7-14,16-17H2,1-6H3,(H,32,33)/t19-,21-,22-,26+,27+,28-,29+,30-/m0/s1 |
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Synonyms | Value | Source |
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3a-Hydroxy-11-oxo-3,25-epoxyoleana-12-ene-28-Oate | Generator | 3a-Hydroxy-11-oxo-3,25-epoxyoleana-12-ene-28-Oic acid | Generator | 3alpha-Hydroxy-11-oxo-3,25-epoxyoleana-12-ene-28-Oate | Generator | 3Α-hydroxy-11-oxo-3,25-epoxyoleana-12-ene-28-Oate | Generator | 3Α-hydroxy-11-oxo-3,25-epoxyoleana-12-ene-28-Oic acid | Generator |
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Chemical Formula | C30H44O5 |
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Average Mass | 484.6770 Da |
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Monoisotopic Mass | 484.31887 Da |
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IUPAC Name | (1R,2S,6S,11S,14S,15R,18R,20S)-20-hydroxy-8,8,14,15,19,19-hexamethyl-3-oxo-21-oxahexacyclo[18.2.2.0^{1,18}.0^{2,15}.0^{5,14}.0^{6,11}]tetracos-4-ene-11-carboxylic acid |
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Traditional Name | (1R,2S,6S,11S,14S,15R,18R,20S)-20-hydroxy-8,8,14,15,19,19-hexamethyl-3-oxo-21-oxahexacyclo[18.2.2.0^{1,18}.0^{2,15}.0^{5,14}.0^{6,11}]tetracos-4-ene-11-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC(=O)[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@]5(O)CC[C@]43CO5)[C@@H]2C1)C(O)=O |
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InChI Identifier | InChI=1S/C30H44O5/c1-24(2)9-11-28(23(32)33)12-10-26(5)18(19(28)16-24)15-20(31)22-27(26,6)8-7-21-25(3,4)30(34)14-13-29(21,22)17-35-30/h15,19,21-22,34H,7-14,16-17H2,1-6H3,(H,32,33)/t19-,21-,22-,26+,27+,28-,29+,30-/m0/s1 |
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InChI Key | UPHDODQKLUJLMT-JYTGQAOBSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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
- Naphthopyran
- Naphthalene
- Cyclohexenone
- Pyran
- Oxane
- Cyclic alcohol
- Hemiacetal
- Ketone
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Oxacycle
- Organoheterocyclic compound
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- Organic oxygen compound
- Organooxygen compound
- 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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