| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-02 04:06:16 UTC |
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| Updated at | 2022-09-02 04:06:16 UTC |
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| NP-MRD ID | NP0148359 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1s,1'r,3'r,4'r,8'r,9'z)-1',10'-dimethyl-3-(4-methylpent-3-en-1-yl)-6',13'-dioxo-7',14'-dioxaspiro[cyclohexane-1,5'-tricyclo[9.2.1.0⁴,⁸]tetradecane]-3,9',11'-trien-3'-yl (2z)-2-methylbut-2-enoate |
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| Description | (1S,1'R,3'R,4'R,8'R,9'Z)-1',10'-dimethyl-3-(4-methylpent-3-en-1-yl)-6',13'-dioxo-7',14'-dioxaspiro[cyclohexane-1,5'-tricyclo[9.2.1.0⁴,⁸]Tetradecane]-3,9',11'-trien-3'-yl (2Z)-2-methylbut-2-enoate belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Based on a literature review very few articles have been published on (1S,1'R,3'R,4'R,8'R,9'Z)-1',10'-dimethyl-3-(4-methylpent-3-en-1-yl)-6',13'-dioxo-7',14'-dioxaspiro[cyclohexane-1,5'-tricyclo[9.2.1.0⁴,⁸]Tetradecane]-3,9',11'-trien-3'-yl (2Z)-2-methylbut-2-enoate. |
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| Structure | C\C=C(\C)C(=O)O[C@@H]1C[C@@]2(C)OC(=CC2=O)\C(C)=C/[C@H]2OC(=O)[C@]3(CCC=C(CCC=C(C)C)C3)[C@H]12 InChI=1S/C30H38O6/c1-7-19(4)27(32)34-24-17-29(6)25(31)15-22(36-29)20(5)14-23-26(24)30(28(33)35-23)13-9-12-21(16-30)11-8-10-18(2)3/h7,10,12,14-15,23-24,26H,8-9,11,13,16-17H2,1-6H3/b19-7-,20-14-/t23-,24-,26+,29-,30+/m1/s1 |
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| Synonyms | | Value | Source |
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| (1S,1'r,3'r,4'r,8'r,9'z)-1',10'-Dimethyl-3-(4-methylpent-3-en-1-yl)-6',13'-dioxo-7',14'-dioxaspiro[cyclohexane-1,5'-tricyclo[9.2.1.0,]tetradecane]-3,9',11'-trien-3'-yl (2Z)-2-methylbut-2-enoic acid | Generator |
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| Chemical Formula | C30H38O6 |
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| Average Mass | 494.6280 Da |
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| Monoisotopic Mass | 494.26684 Da |
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| IUPAC Name | (1S,1'R,3'R,4'R,8'R,9'Z)-1',10'-dimethyl-3-(4-methylpent-3-en-1-yl)-6',13'-dioxo-7',14'-dioxaspiro[cyclohexane-1,5'-tricyclo[9.2.1.0^{4,8}]tetradecane]-3,9',11'-trien-3'-yl (2Z)-2-methylbut-2-enoate |
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| Traditional Name | (1S,1'R,3'R,4'R,8'R,9'Z)-1',10'-dimethyl-3-(4-methylpent-3-en-1-yl)-6',13'-dioxo-7',14'-dioxaspiro[cyclohexane-1,5'-tricyclo[9.2.1.0^{4,8}]tetradecane]-3,9',11'-trien-3'-yl (2Z)-2-methylbut-2-enoate |
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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)OC(=CC2=O)\C(C)=C/[C@H]2OC(=O)[C@]3(CCC=C(CCC=C(C)C)C3)[C@H]12 |
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| InChI Identifier | InChI=1S/C30H38O6/c1-7-19(4)27(32)34-24-17-29(6)25(31)15-22(36-29)20(5)14-23-26(24)30(28(33)35-23)13-9-12-21(16-30)11-8-10-18(2)3/h7,10,12,14-15,23-24,26H,8-9,11,13,16-17H2,1-6H3/b19-7-,20-14-/t23-,24-,26+,29-,30+/m1/s1 |
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| InChI Key | NUAAGTQABFJVQV-SDDFCCHOSA-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 | Not Available |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. |
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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 | Terpene lactones |
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| Direct Parent | Terpene lactones |
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| Alternative Parents | |
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| Substituents | - Terpene lactone
- Monoterpenoid
- Fatty acid ester
- Dicarboxylic acid or derivatives
- Fatty acyl
- 3-furanone
- Gamma butyrolactone
- Dihydrofuran
- Vinylogous ester
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tetrahydrofuran
- Carboxylic acid ester
- Lactone
- Ketone
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- 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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