Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 20:11:58 UTC |
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Updated at | 2022-09-07 20:11:58 UTC |
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NP-MRD ID | NP0255642 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,3s,8r,9r,10s)-3-(2-hydroxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-en-1-yl)-8-[(2s)-2-methylbutanoyl]-9-(4-methylpent-3-en-1-yl)-4-oxatricyclo[6.3.1.0¹,⁵]dodec-5-ene-7,12-dione |
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Description | (1S,3S,8R,9R,10S)-3-(2-hydroxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-en-1-yl)-8-[(2S)-2-methylbutanoyl]-9-(4-methylpent-3-en-1-yl)-4-oxatricyclo[6.3.1.0¹,⁵]Dodec-5-ene-7,12-dione belongs to the class of organic compounds known as monoterpenoids. Monoterpenoids are compounds containing a chain of two isoprene units. Based on a literature review very few articles have been published on (1S,3S,8R,9R,10S)-3-(2-hydroxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-en-1-yl)-8-[(2S)-2-methylbutanoyl]-9-(4-methylpent-3-en-1-yl)-4-oxatricyclo[6.3.1.0¹,⁵]Dodec-5-ene-7,12-dione. |
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Structure | CC[C@H](C)C(=O)[C@@]12C(=O)C(CC=C(C)C)=C3O[C@@H](C[C@]3(C[C@H](CC=C(C)C)[C@@]1(C)CCC=C(C)C)C2=O)C(C)(C)O InChI=1S/C36H54O5/c1-12-25(8)29(37)36-30(38)27(18-16-24(6)7)31-35(32(36)39,21-28(41-31)33(9,10)40)20-26(17-15-23(4)5)34(36,11)19-13-14-22(2)3/h14-16,25-26,28,40H,12-13,17-21H2,1-11H3/t25-,26-,28-,34+,35-,36-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C36H54O5 |
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Average Mass | 566.8230 Da |
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Monoisotopic Mass | 566.39712 Da |
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IUPAC Name | (1S,3S,8R,9R,10S)-3-(2-hydroxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-en-1-yl)-8-[(2S)-2-methylbutanoyl]-9-(4-methylpent-3-en-1-yl)-4-oxatricyclo[6.3.1.0^{1,5}]dodec-5-ene-7,12-dione |
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Traditional Name | (1S,3S,8R,9R,10S)-3-(2-hydroxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-en-1-yl)-8-[(2S)-2-methylbutanoyl]-9-(4-methylpent-3-en-1-yl)-4-oxatricyclo[6.3.1.0^{1,5}]dodec-5-ene-7,12-dione |
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CAS Registry Number | Not Available |
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SMILES | CC[C@H](C)C(=O)[C@@]12C(=O)C(CC=C(C)C)=C3O[C@@H](C[C@]3(C[C@H](CC=C(C)C)[C@@]1(C)CCC=C(C)C)C2=O)C(C)(C)O |
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InChI Identifier | InChI=1S/C36H54O5/c1-12-25(8)29(37)36-30(38)27(18-16-24(6)7)31-35(32(36)39,21-28(41-31)33(9,10)40)20-26(17-15-23(4)5)34(36,11)19-13-14-22(2)3/h14-16,25-26,28,40H,12-13,17-21H2,1-11H3/t25-,26-,28-,34+,35-,36-/m0/s1 |
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InChI Key | FBBDPYYKVMTRAB-WHSGKLGMSA-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 monoterpenoids. Monoterpenoids are compounds containing a chain of two 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 | Monoterpenoids |
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Direct Parent | Monoterpenoids |
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Alternative Parents | |
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Substituents | - Monoterpenoid
- Cyclohexenone
- Vinylogous ester
- Tetrahydrofuran
- Tertiary alcohol
- Ketone
- Oxacycle
- Organoheterocyclic compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- 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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