Record Information |
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Version | 2.0 |
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Created at | 2022-09-08 03:17:23 UTC |
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Updated at | 2022-09-08 03:17:23 UTC |
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NP-MRD ID | NP0260967 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,2s,5r,5's,5'ar,8'ar,9's,10'r,11'as,11'br)-5'-hydroxy-8'a,9'-dimethyl-3,3',7'-trioxo-1',5',5'a,8',9',10',11',11'b-octahydro-4,6-dioxaspiro[bicyclo[3.1.0]hexane-2,6'-phenaleno[3,3a-c]furan]-10'-yl acetate |
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Description | (1S,1'S,2S,3'R,4'S,5R,5'R,9'R,10'S,16'R)-10'-hydroxy-4',5'-dimethyl-3,7',13'-trioxo-4,6,14'-trioxaspiro[bicyclo[3.1.0]Hexane-2,8'-tetracyclo[7.6.1.0¹,¹².0⁵,¹⁶]Hexadecan]-11'-en-3'-yl acetate belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. (1s,2s,5r,5's,5'ar,8'ar,9's,10'r,11'as,11'br)-5'-hydroxy-8'a,9'-dimethyl-3,3',7'-trioxo-1',5',5'a,8',9',10',11',11'b-octahydro-4,6-dioxaspiro[bicyclo[3.1.0]hexane-2,6'-phenaleno[3,3a-c]furan]-10'-yl acetate is found in Salvia languidula. Based on a literature review very few articles have been published on (1S,1'S,2S,3'R,4'S,5R,5'R,9'R,10'S,16'R)-10'-hydroxy-4',5'-dimethyl-3,7',13'-trioxo-4,6,14'-trioxaspiro[bicyclo[3.1.0]Hexane-2,8'-tetracyclo[7.6.1.0¹,¹².0⁵,¹⁶]Hexadecan]-11'-en-3'-yl acetate. |
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Structure | C[C@@H]1[C@@H](C[C@@]23COC(=O)C2=C[C@H](O)[C@@H]2[C@@H]3[C@@]1(C)CC(=O)[C@@]21[C@@H]2O[C@@H]2OC1=O)OC(C)=O InChI=1S/C22H24O9/c1-8-12(29-9(2)23)5-21-7-28-17(26)10(21)4-11(24)14-15(21)20(8,3)6-13(25)22(14)16-18(30-16)31-19(22)27/h4,8,11-12,14-16,18,24H,5-7H2,1-3H3/t8-,11+,12-,14-,15-,16-,18-,20+,21-,22+/m1/s1 |
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Synonyms | Value | Source |
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(1S,1's,2S,3'r,4's,5R,5'r,9'r,10's,16'r)-10'-Hydroxy-4',5'-dimethyl-3,7',13'-trioxo-4,6,14'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-tetracyclo[7.6.1.0,.0,]hexadecan]-11'-en-3'-yl acetic acid | Generator |
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Chemical Formula | C22H24O9 |
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Average Mass | 432.4250 Da |
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Monoisotopic Mass | 432.14203 Da |
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IUPAC Name | (1S,1'S,2S,3'R,4'S,5R,5'R,9'R,10'S,16'R)-10'-hydroxy-4',5'-dimethyl-3,7',13'-trioxo-4,6,14'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-tetracyclo[7.6.1.0^{1,12}.0^{5,16}]hexadecan]-11'-en-3'-yl acetate |
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Traditional Name | (1S,1'S,2S,3'R,4'S,5R,5'R,9'R,10'S,16'R)-10'-hydroxy-4',5'-dimethyl-3,7',13'-trioxo-4,6,14'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-tetracyclo[7.6.1.0^{1,12}.0^{5,16}]hexadecan]-11'-en-3'-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H]1[C@@H](C[C@@]23COC(=O)C2=C[C@H](O)[C@@H]2[C@@H]3[C@@]1(C)CC(=O)[C@@]21[C@@H]2O[C@@H]2OC1=O)OC(C)=O |
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InChI Identifier | InChI=1S/C22H24O9/c1-8-12(29-9(2)23)5-21-7-28-17(26)10(21)4-11(24)14-15(21)20(8,3)6-13(25)22(14)16-18(30-16)31-19(22)27/h4,8,11-12,14-16,18,24H,5-7H2,1-3H3/t8-,11+,12-,14-,15-,16-,18-,20+,21-,22+/m1/s1 |
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InChI Key | MCNGVNNGJYMGCA-HKCULJBLSA-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 tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Tricarboxylic acids and derivatives |
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Direct Parent | Tricarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Tricarboxylic acid or derivatives
- Meta-dioxane
- Gamma butyrolactone
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tetrahydrofuran
- Carboxylic acid ester
- Ketone
- Lactone
- Secondary alcohol
- Oxirane
- Oxacycle
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organic oxygen compound
- Organic oxide
- Carbonyl group
- Alcohol
- 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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