Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 01:19:38 UTC |
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Updated at | 2022-09-10 01:19:38 UTC |
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NP-MRD ID | NP0293359 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,2s,6s,7s,8r,11r,12s,14s,15r,18r,20s)-20-hydroxy-7,8,14,15,19,19-hexamethyl-12-{[(2z)-2-methylbut-2-enoyl]oxy}-3-oxo-21-oxahexacyclo[18.2.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-4-ene-11-carboxylic acid |
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Description | (1R,2S,6S,7S,8R,11R,12S,14S,15R,18R,20S)-20-hydroxy-7,8,14,15,19,19-hexamethyl-12-{[(2Z)-2-methylbut-2-enoyl]oxy}-3-oxo-21-oxahexacyclo[18.2.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]Tetracos-4-ene-11-carboxylic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (1r,2s,6s,7s,8r,11r,12s,14s,15r,18r,20s)-20-hydroxy-7,8,14,15,19,19-hexamethyl-12-{[(2z)-2-methylbut-2-enoyl]oxy}-3-oxo-21-oxahexacyclo[18.2.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-4-ene-11-carboxylic acid is found in Lantana camara. Based on a literature review very few articles have been published on (1R,2S,6S,7S,8R,11R,12S,14S,15R,18R,20S)-20-hydroxy-7,8,14,15,19,19-hexamethyl-12-{[(2Z)-2-methylbut-2-enoyl]oxy}-3-oxo-21-oxahexacyclo[18.2.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]Tetracos-4-ene-11-carboxylic acid. |
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Structure | C\C=C(\C)C(=O)O[C@H]1C[C@]2(C)C(=CC(=O)[C@H]3[C@@]2(C)CC[C@H]2C(C)(C)[C@]4(O)CC[C@]32CO4)[C@@H]2[C@@H](C)[C@H](C)CC[C@]12C(O)=O InChI=1S/C35H50O7/c1-9-19(2)28(37)42-25-17-32(8)22(26-21(4)20(3)10-13-34(25,26)29(38)39)16-23(36)27-31(32,7)12-11-24-30(5,6)35(40)15-14-33(24,27)18-41-35/h9,16,20-21,24-27,40H,10-15,17-18H2,1-8H3,(H,38,39)/b19-9-/t20-,21+,24+,25+,26+,27+,31-,32-,33-,34+,35+/m1/s1 |
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Synonyms | Value | Source |
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(1R,2S,6S,7S,8R,11R,12S,14S,15R,18R,20S)-20-Hydroxy-7,8,14,15,19,19-hexamethyl-12-{[(2Z)-2-methylbut-2-enoyl]oxy}-3-oxo-21-oxahexacyclo[18.2.2.0,.0,.0,.0,]tetracos-4-ene-11-carboxylate | Generator |
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Chemical Formula | C35H50O7 |
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Average Mass | 582.7780 Da |
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Monoisotopic Mass | 582.35565 Da |
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IUPAC Name | (1R,2S,6S,7S,8R,11R,12S,14S,15R,18R,20S)-20-hydroxy-7,8,14,15,19,19-hexamethyl-12-{[(2Z)-2-methylbut-2-enoyl]oxy}-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,7S,8R,11R,12S,14S,15R,18R,20S)-20-hydroxy-7,8,14,15,19,19-hexamethyl-12-{[(2Z)-2-methylbut-2-enoyl]oxy}-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 | C\C=C(\C)C(=O)O[C@H]1C[C@]2(C)C(=CC(=O)[C@H]3[C@@]2(C)CC[C@H]2C(C)(C)[C@]4(O)CC[C@]32CO4)[C@@H]2[C@@H](C)[C@H](C)CC[C@]12C(O)=O |
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InChI Identifier | InChI=1S/C35H50O7/c1-9-19(2)28(37)42-25-17-32(8)22(26-21(4)20(3)10-13-34(25,26)29(38)39)16-23(36)27-31(32,7)12-11-24-30(5,6)35(40)15-14-33(24,27)18-41-35/h9,16,20-21,24-27,40H,10-15,17-18H2,1-8H3,(H,38,39)/b19-9-/t20-,21+,24+,25+,26+,27+,31-,32-,33-,34+,35+/m1/s1 |
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InChI Key | RIFGKKAKYIDYED-NFPZJIOPSA-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
- Naphthopyran
- Naphthalene
- Cyclohexenone
- Fatty acid ester
- Dicarboxylic acid or derivatives
- Fatty acyl
- Pyran
- Oxane
- Cyclic alcohol
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Hemiacetal
- Ketone
- Carboxylic acid derivative
- Carboxylic acid
- Oxacycle
- Organoheterocyclic compound
- Organic oxide
- Carbonyl group
- Hydrocarbon derivative
- 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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