| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-12 09:20:47 UTC |
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| Updated at | 2022-09-12 09:20:48 UTC |
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| NP-MRD ID | NP0327099 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1s,4s,6r)-7-{8-[(2r,3s,6r)-2-methoxy-3,5,6-trimethyl-2,6-dihydropyran-3-yl]nona-1,3,5,7-tetraen-1-yl}-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione |
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| Description | Wortmannilactone I2 belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. (1s,4s,6r)-7-{8-[(2r,3s,6r)-2-methoxy-3,5,6-trimethyl-2,6-dihydropyran-3-yl]nona-1,3,5,7-tetraen-1-yl}-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione is found in Talaromyces wortmannii. Based on a literature review very few articles have been published on Wortmannilactone I2. |
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| Structure | CO[C@@H]1O[C@H](C)C(C)=C[C@@]1(C)C(C)=CC=CC=CC=CC1(C)[C@H]2OC(=O)[C@]1(C)C(=O)[C@@H]2C InChI=1S/C27H36O5/c1-17-16-25(5,24(30-8)31-20(17)4)18(2)14-12-10-9-11-13-15-26(6)22-19(3)21(28)27(26,7)23(29)32-22/h9-16,19-20,22,24H,1-8H3/t19-,20+,22-,24+,25-,26?,27-/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C27H36O5 |
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| Average Mass | 440.5800 Da |
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| Monoisotopic Mass | 440.25627 Da |
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| IUPAC Name | (1S,4S,6R)-7-{8-[(2R,3S,6R)-2-methoxy-3,5,6-trimethyl-3,6-dihydro-2H-pyran-3-yl]nona-1,3,5,7-tetraen-1-yl}-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione |
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| Traditional Name | (1S,4S,6R)-7-{8-[(2R,3S,6R)-2-methoxy-3,5,6-trimethyl-2,6-dihydropyran-3-yl]nona-1,3,5,7-tetraen-1-yl}-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione |
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| CAS Registry Number | Not Available |
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| SMILES | CO[C@@H]1O[C@H](C)C(C)=C[C@@]1(C)C(C)=CC=CC=CC=CC1(C)[C@H]2OC(=O)[C@]1(C)C(=O)[C@@H]2C |
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| InChI Identifier | InChI=1S/C27H36O5/c1-17-16-25(5,24(30-8)31-20(17)4)18(2)14-12-10-9-11-13-15-26(6)22-19(3)21(28)27(26,7)23(29)32-22/h9-16,19-20,22,24H,1-8H3/t19-,20+,22-,24+,25-,26?,27-/m0/s1 |
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| InChI Key | SZIURECWIJTTNO-XLOYXOEVSA-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 delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Lactones |
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| Sub Class | Delta valerolactones |
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| Direct Parent | Delta valerolactones |
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| Alternative Parents | |
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| Substituents | - Delta_valerolactone
- Delta valerolactone
- Pyran
- Oxane
- Gamma butyrolactone
- Tetrahydrofuran
- Ketone
- Carboxylic acid ester
- Oxacycle
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Acetal
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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