| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-11 21:19:43 UTC |
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| Updated at | 2022-09-11 21:19:43 UTC |
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| NP-MRD ID | NP0320001 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1r,4r,4'r,5r,6r,8s,10r,12s,13s,16r,21r,25s)-4,4',6,12,17,17-hexamethyl-9,18,22,23-tetraoxaspiro[hexacyclo[14.7.2.0¹,¹³.0⁴,¹².0⁵,¹⁰.0²¹,²⁵]pentacosane-8,2'-oxolane]-5',19-dione |
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| Description | Pseudolarolide S belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. (1r,4r,4'r,5r,6r,8s,10r,12s,13s,16r,21r,25s)-4,4',6,12,17,17-hexamethyl-9,18,22,23-tetraoxaspiro[hexacyclo[14.7.2.0¹,¹³.0⁴,¹².0⁵,¹⁰.0²¹,²⁵]pentacosane-8,2'-oxolane]-5',19-dione is found in Larix kaempferi. Based on a literature review very few articles have been published on Pseudolarolide S. |
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| Structure | C[C@@H]1C[C@]2(C[C@@H](C)[C@H]3[C@@H](C[C@@]4(C)[C@@H]5CC[C@@H]6[C@@H]7C[C@@]5(CC[C@]34C)OO[C@@H]7CC(=O)OC6(C)C)O2)OC1=O InChI=1S/C30H44O7/c1-16-12-30(13-17(2)25(32)35-30)33-21-15-28(6)22-8-7-19-18-14-29(22,10-9-27(28,5)24(16)21)37-36-20(18)11-23(31)34-26(19,3)4/h16-22,24H,7-15H2,1-6H3/t16-,17-,18+,19-,20-,21-,22+,24+,27-,28+,29-,30+/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C30H44O7 |
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| Average Mass | 516.6750 Da |
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| Monoisotopic Mass | 516.30870 Da |
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| IUPAC Name | Not Available |
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| Traditional Name | Not Available |
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| CAS Registry Number | Not Available |
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| SMILES | C[C@@H]1C[C@]2(C[C@@H](C)[C@H]3[C@@H](C[C@@]4(C)[C@@H]5CC[C@@H]6[C@@H]7C[C@@]5(CC[C@]34C)OO[C@@H]7CC(=O)OC6(C)C)O2)OC1=O |
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| InChI Identifier | InChI=1S/C30H44O7/c1-16-12-30(13-17(2)25(32)35-30)33-21-15-28(6)22-8-7-19-18-14-29(22,10-9-27(28,5)24(16)21)37-36-20(18)11-23(31)34-26(19,3)4/h16-22,24H,7-15H2,1-6H3/t16-,17-,18+,19-,20-,21-,22+,24+,27-,28+,29-,30+/m1/s1 |
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| InChI Key | AVQUXXDBAIYVRE-QGVQWTMMSA-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 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
- Pinguisane sesquiterpenoid
- Sesquiterpenoid
- Caprolactone
- Ketal
- Oxepane
- Ortho-dioxane
- Dicarboxylic acid or derivatives
- Gamma butyrolactone
- Oxane
- Oxolane
- Carboxylic acid ester
- Lactone
- Dialkyl peroxide
- Acetal
- Oxacycle
- Carboxylic acid derivative
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organic oxygen compound
- Carbonyl group
- Organic oxide
- 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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