| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-11 08:06:12 UTC |
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| Updated at | 2022-09-11 08:06:12 UTC |
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| NP-MRD ID | NP0311833 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (2z)-3-{2-[(1as,2r,3ar,4s,5r,7ar,7br)-2-hydroxy-4,5,7a,7b-tetramethyl-hexahydro-1ah-naphtho[1,2-b]oxiren-4-yl]ethyl}-4-hydroxybut-2-en-1-yl acetate |
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| Description | (2Z)-3-{2-[(1aR,1bR,4R,5S,5aR,7R,7aS)-7-hydroxy-1a,1b,4,5-tetramethyl-decahydronaphtho[1,2-b]oxiren-5-yl]ethyl}-4-hydroxybut-2-en-1-yl acetate belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. (2z)-3-{2-[(1as,2r,3ar,4s,5r,7ar,7br)-2-hydroxy-4,5,7a,7b-tetramethyl-hexahydro-1ah-naphtho[1,2-b]oxiren-4-yl]ethyl}-4-hydroxybut-2-en-1-yl acetate is found in Goyazianthus tetrastichus. Based on a literature review very few articles have been published on (2Z)-3-{2-[(1aR,1bR,4R,5S,5aR,7R,7aS)-7-hydroxy-1a,1b,4,5-tetramethyl-decahydronaphtho[1,2-b]oxiren-5-yl]ethyl}-4-hydroxybut-2-en-1-yl acetate. |
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| Structure | C[C@@H]1CC[C@]2(C)[C@H](C[C@@H](O)[C@@H]3O[C@]23C)[C@@]1(C)CC\C(CO)=C\COC(C)=O InChI=1S/C22H36O5/c1-14-6-10-21(4)18(12-17(25)19-22(21,5)27-19)20(14,3)9-7-16(13-23)8-11-26-15(2)24/h8,14,17-19,23,25H,6-7,9-13H2,1-5H3/b16-8-/t14-,17-,18-,19+,20+,21-,22+/m1/s1 |
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| Synonyms | | Value | Source |
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| (2Z)-3-{2-[(1ar,1BR,4R,5S,5ar,7R,7as)-7-hydroxy-1a,1b,4,5-tetramethyl-decahydronaphtho[1,2-b]oxiren-5-yl]ethyl}-4-hydroxybut-2-en-1-yl acetic acid | Generator |
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| Chemical Formula | C22H36O5 |
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| Average Mass | 380.5250 Da |
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| Monoisotopic Mass | 380.25627 Da |
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| IUPAC Name | (2Z)-3-{2-[(1aR,1bR,4R,5S,5aR,7R,7aS)-7-hydroxy-1a,1b,4,5-tetramethyl-decahydronaphtho[1,2-b]oxiren-5-yl]ethyl}-4-hydroxybut-2-en-1-yl acetate |
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| Traditional Name | (2Z)-3-{2-[(1aR,1bR,4R,5S,5aR,7R,7aS)-7-hydroxy-1a,1b,4,5-tetramethyl-hexahydro-2H-naphtho[1,2-b]oxiren-5-yl]ethyl}-4-hydroxybut-2-en-1-yl acetate |
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| CAS Registry Number | Not Available |
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| SMILES | C[C@@H]1CC[C@]2(C)[C@H](C[C@@H](O)[C@@H]3O[C@]23C)[C@@]1(C)CC\C(CO)=C\COC(C)=O |
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| InChI Identifier | InChI=1S/C22H36O5/c1-14-6-10-21(4)18(12-17(25)19-22(21,5)27-19)20(14,3)9-7-16(13-23)8-11-26-15(2)24/h8,14,17-19,23,25H,6-7,9-13H2,1-5H3/b16-8-/t14-,17-,18-,19+,20+,21-,22+/m1/s1 |
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| InChI Key | KSFPKPWLSKMJRE-KSXWKRIHSA-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 fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Fatty Acyls |
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| Sub Class | Fatty alcohols |
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| Direct Parent | Fatty alcohols |
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| Alternative Parents | |
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| Substituents | - Fatty alcohol
- Oxepane
- Cyclic alcohol
- Carboxylic acid ester
- Secondary alcohol
- Carboxylic acid derivative
- Dialkyl ether
- Oxirane
- Ether
- Monocarboxylic acid or derivatives
- Oxacycle
- Organoheterocyclic compound
- Carbonyl group
- Alcohol
- Hydrocarbon derivative
- Organic oxygen compound
- Organooxygen compound
- Organic oxide
- Primary 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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