Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 01:10:54 UTC |
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Updated at | 2022-09-12 01:10:54 UTC |
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NP-MRD ID | NP0322423 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (13e,17r,18r,22r)-18-(1,2-dihydroxyethyl)-4,5,8,9,29,30-hexahydroxy-15,24-dioxo-16,23-dioxahexacyclo[23.7.1.1²,⁶.0⁷,¹².0¹⁷,²².0²⁷,³²]tetratriaconta-2,4,6(34),7,9,11,13,20,25,27,29,31-dodecaene-20,33-dicarboxylic acid |
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Description | Trilobatin K belongs to the class of organic compounds known as lignan lactones. These are lignans that contain a lactone moiety. They include 1-aryltetralin lactones, dibenzylbutyrolactone lignans, and podophyllotoxins, among others. (13e,17r,18r,22r)-18-(1,2-dihydroxyethyl)-4,5,8,9,29,30-hexahydroxy-15,24-dioxo-16,23-dioxahexacyclo[23.7.1.1²,⁶.0⁷,¹².0¹⁷,²².0²⁷,³²]tetratriaconta-2,4,6(34),7,9,11,13,20,25,27,29,31-dodecaene-20,33-dicarboxylic acid is found in Bazzania trilobata. Based on a literature review very few articles have been published on Trilobatin K. |
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Structure | OCC(O)[C@H]1CC(=C[C@H]2OC(=O)C3=CC4=CC(O)=C(O)C=C4C(C3C(O)=O)C3=CC(O)=C(O)C(=C3)C3=C(O)C(O)=CC=C3\C=C\C(=O)O[C@H]12)C(O)=O InChI=1S/C36H30O16/c37-12-25(42)18-7-16(34(46)47)10-26-33(18)52-27(43)4-2-13-1-3-21(38)32(45)29(13)19-6-15(9-24(41)31(19)44)28-17-11-23(40)22(39)8-14(17)5-20(36(50)51-26)30(28)35(48)49/h1-6,8-11,18,25-26,28,30,33,37-42,44-45H,7,12H2,(H,46,47)(H,48,49)/b4-2+/t18-,25?,26-,28?,30?,33-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C36H30O16 |
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Average Mass | 718.6200 Da |
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Monoisotopic Mass | 718.15338 Da |
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IUPAC Name | (13E,17R,18R,22R)-18-(1,2-dihydroxyethyl)-4,5,8,9,29,30-hexahydroxy-15,24-dioxo-16,23-dioxahexacyclo[23.7.1.1^{2,6}.0^{7,12}.0^{17,22}.0^{27,32}]tetratriaconta-2,4,6(34),7,9,11,13,20,25,27,29,31-dodecaene-20,33-dicarboxylic acid |
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Traditional Name | (13E,17R,18R,22R)-18-(1,2-dihydroxyethyl)-4,5,8,9,29,30-hexahydroxy-15,24-dioxo-16,23-dioxahexacyclo[23.7.1.1^{2,6}.0^{7,12}.0^{17,22}.0^{27,32}]tetratriaconta-2,4,6(34),7,9,11,13,20,25,27,29,31-dodecaene-20,33-dicarboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | OCC(O)[C@H]1CC(=C[C@H]2OC(=O)C3=CC4=CC(O)=C(O)C=C4C(C3C(O)=O)C3=CC(O)=C(O)C(=C3)C3=C(O)C(O)=CC=C3\C=C\C(=O)O[C@H]12)C(O)=O |
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InChI Identifier | InChI=1S/C36H30O16/c37-12-25(42)18-7-16(34(46)47)10-26-33(18)52-27(43)4-2-13-1-3-21(38)32(45)29(13)19-6-15(9-24(41)31(19)44)28-17-11-23(40)22(39)8-14(17)5-20(36(50)51-26)30(28)35(48)49/h1-6,8-11,18,25-26,28,30,33,37-42,44-45H,7,12H2,(H,46,47)(H,48,49)/b4-2+/t18-,25?,26-,28?,30?,33-/m1/s1 |
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InChI Key | YEZHQOKAENFVEH-VBGYPQIASA-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 lignan lactones. These are lignans that contain a lactone moiety. They include 1-aryltetralin lactones, dibenzylbutyrolactone lignans, and podophyllotoxins, among others. |
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Kingdom | Organic compounds |
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Super Class | Lignans, neolignans and related compounds |
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Class | Lignan lactones |
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Sub Class | Not Available |
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Direct Parent | Lignan lactones |
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Alternative Parents | |
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Substituents | - Lignan lactone
- 1-aryltetralin lignan
- Macrolide
- 2-naphthalenecarboxylic acid
- 2-naphthalenecarboxylic acid or derivatives
- Tetracarboxylic acid or derivatives
- 2-naphthol
- Naphthalene
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Benzenoid
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Secondary alcohol
- Carboxylic acid ester
- Lactone
- 1,2-diol
- Polyol
- Carboxylic acid derivative
- Carboxylic acid
- Oxacycle
- Organoheterocyclic compound
- Organooxygen compound
- Alcohol
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- Primary alcohol
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic 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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