| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-28 08:34:43 UTC |
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| Updated at | 2022-04-28 08:34:43 UTC |
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| NP-MRD ID | NP0064322 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Zaluzanin B |
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| Description | Zaluzanin B belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. Zaluzanin B is found in Zaluzania angusta and Zaluzania augusta. Based on a literature review a small amount of articles have been published on Zaluzanin B. |
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| Structure | C[C@H]1[C@H](C[C@H]2[C@]3(C)C[C@@H]3[C@@H]3[C@@H](O)[C@]12OC(=O)C3=C)OC(C)=O InChI=1S/C17H22O5/c1-7-13-10-6-16(10,4)12-5-11(21-9(3)18)8(2)17(12,14(13)19)22-15(7)20/h8,10-14,19H,1,5-6H2,2-4H3/t8-,10+,11-,12-,13+,14+,16+,17-/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C17H22O5 |
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| Average Mass | 306.3580 Da |
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| Monoisotopic Mass | 306.14672 Da |
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| IUPAC Name | (1R,2S,3S,5S,6R,8R,9S,13R)-13-hydroxy-2,6-dimethyl-10-methylidene-11-oxo-12-oxatetracyclo[7.3.1.0^{1,5}.0^{6,8}]tridecan-3-yl acetate |
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| Traditional Name | (1R,2S,3S,5S,6R,8R,9S,13R)-13-hydroxy-2,6-dimethyl-10-methylidene-11-oxo-12-oxatetracyclo[7.3.1.0^{1,5}.0^{6,8}]tridecan-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@H]2[C@]3(C)C[C@@H]3[C@@H]3[C@@H](O)[C@]12OC(=O)C3=C)OC(C)=O |
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| InChI Identifier | InChI=1S/C17H22O5/c1-7-13-10-6-16(10,4)12-5-11(21-9(3)18)8(2)17(12,14(13)19)22-15(7)20/h8,10-14,19H,1,5-6H2,2-4H3/t8-,10+,11-,12-,13+,14+,16+,17-/m0/s1 |
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| InChI Key | HDQYPXUEQWOUGK-CZLNSIKDSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 | | Species Name | Source | Reference |
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| Zaluzania angusta | Plant | | | Zaluzania augusta | Plant | |
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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
- Oxane
- Dicarboxylic acid or derivatives
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Cyclic alcohol
- Secondary alcohol
- Carboxylic acid ester
- Oxacycle
- Carboxylic acid derivative
- 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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