| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-28 10:05:09 UTC |
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| Updated at | 2022-04-28 10:05:09 UTC |
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| NP-MRD ID | NP0065896 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Peridininol |
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| Description | Peridininol belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Peridininol is found in Amphidinium carterae, Anemonia sulcata, Corbicula japonica , Magallana gigas, Mytilus unguiculatus and Thoracosphaera heimii. Peridininol was first documented in 2005 (PMID: 16218688). Based on a literature review a small amount of articles have been published on Peridininol (PMID: 19053385) (PMID: 18952044). |
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| Structure | C\C(=C/C=C/C=C/C=C(\C)/C=C1\OC(=O)C(\C=C\[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)=C1)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O InChI=1S/C37H48O6/c1-25(15-16-31-33(3,4)21-28(38)23-35(31,7)41)13-11-9-10-12-14-26(2)19-30-20-27(32(40)42-30)17-18-37-34(5,6)22-29(39)24-36(37,8)43-37/h9-15,17-20,28-29,38-39,41H,21-24H2,1-8H3/b11-9+,12-10+,18-17+,25-13+,26-14+,30-19-/t16?,28-,29-,35+,36+,37-/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C37H48O6 |
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| Average Mass | 588.7850 Da |
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| Monoisotopic Mass | 588.34509 Da |
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| IUPAC Name | (5Z)-5-[(2E,4E,6E,8E)-11-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-2,9-dimethylundeca-2,4,6,8,10-pentaen-1-ylidene]-3-[(E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]-2,5-dihydrofuran-2-one |
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| Traditional Name | (5Z)-5-[(2E,4E,6E,8E)-11-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-2,9-dimethylundeca-2,4,6,8,10-pentaen-1-ylidene]-3-[(E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]furan-2-one |
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| CAS Registry Number | Not Available |
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| SMILES | C\C(=C/C=C/C=C/C=C(\C)/C=C1\OC(=O)C(\C=C\[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)=C1)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O |
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| InChI Identifier | InChI=1S/C37H48O6/c1-25(15-16-31-33(3,4)21-28(38)23-35(31,7)41)13-11-9-10-12-14-26(2)19-30-20-27(32(40)42-30)17-18-37-34(5,6)22-29(39)24-36(37,8)43-37/h9-15,17-20,28-29,38-39,41H,21-24H2,1-8H3/b11-9+,12-10+,18-17+,25-13+,26-14+,30-19-/t16?,28-,29-,35+,36+,37-/m0/s1 |
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| InChI Key | GWNBJBMUGIZCIP-VWLXYMLYSA-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 | |
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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
- Cyclofarsesane sesquiterpenoid
- Sesquiterpenoid
- Oxepane
- 2-furanone
- Cyclic alcohol
- Dihydrofuran
- Enol ester
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tertiary alcohol
- Carboxylic acid ester
- Secondary alcohol
- Lactone
- Carboxylic acid derivative
- Dialkyl ether
- Oxacycle
- Organoheterocyclic compound
- Oxirane
- Ether
- Monocarboxylic acid or derivatives
- Organic oxygen compound
- Carbonyl group
- Alcohol
- Organic oxide
- Organooxygen compound
- Hydrocarbon derivative
- 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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