| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-28 10:04:01 UTC |
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| Updated at | 2022-04-28 10:04:01 UTC |
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| NP-MRD ID | NP0065869 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (3S,5R,6S)-5,6-Epoxy-5,6,7,8-tetrahydro-3-hydroxy-8-oxo-10'-apo-beta,psi-carotenal |
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| Description | (2E,4E,6E,8E,10E,12E)-15-[(1S,4S,6S)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]Heptan-1-yl]-4,9,13-trimethyl-14-oxopentadeca-2,4,6,8,10,12-hexaenal belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. (3S,5R,6S)-5,6-Epoxy-5,6,7,8-tetrahydro-3-hydroxy-8-oxo-10'-apo-beta,psi-carotenal is found in Phaeodactylum tricornutum. Based on a literature review very few articles have been published on (2E,4E,6E,8E,10E,12E)-15-[(1S,4S,6S)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]Heptan-1-yl]-4,9,13-trimethyl-14-oxopentadeca-2,4,6,8,10,12-hexaenal. |
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| Structure | C\C(\C=C\C=O)=C/C=C/C=C(\C)/C=C/C=C(\C)C(=O)C[C@@]12O[C@@]1(C)C[C@@H](O)CC2(C)C InChI=1S/C27H36O4/c1-20(11-7-8-12-21(2)14-10-16-28)13-9-15-22(3)24(30)19-27-25(4,5)17-23(29)18-26(27,6)31-27/h7-16,23,29H,17-19H2,1-6H3/b8-7+,13-9+,14-10+,20-11+,21-12+,22-15+/t23-,26-,27-/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C27H36O4 |
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| Average Mass | 424.5810 Da |
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| Monoisotopic Mass | 424.26136 Da |
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| IUPAC Name | (2E,4E,6E,8E,10E,12E)-15-[(1S,4S,6S)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-4,9,13-trimethyl-14-oxopentadeca-2,4,6,8,10,12-hexaenal |
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| Traditional Name | (2E,4E,6E,8E,10E,12E)-15-[(1S,4S,6S)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-4,9,13-trimethyl-14-oxopentadeca-2,4,6,8,10,12-hexaenal |
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| CAS Registry Number | Not Available |
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| SMILES | C\C(\C=C\C=O)=C/C=C/C=C(\C)/C=C/C=C(\C)C(=O)C[C@@]12O[C@@]1(C)C[C@@H](O)CC2(C)C |
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| InChI Identifier | InChI=1S/C27H36O4/c1-20(11-7-8-12-21(2)14-10-16-28)13-9-15-22(3)24(30)19-27-25(4,5)17-23(29)18-26(27,6)31-27/h7-16,23,29H,17-19H2,1-6H3/b8-7+,13-9+,14-10+,20-11+,21-12+,22-15+/t23-,26-,27-/m0/s1 |
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| InChI Key | HQQUWEPSOVTLND-OTEXYFMMSA-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 sesterterpenoids. These are terpenes composed of five consecutive isoprene units. |
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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 | Sesterterpenoids |
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| Direct Parent | Sesterterpenoids |
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| Alternative Parents | |
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| Substituents | - Sesterterpenoid
- Oxepane
- Alpha-branched alpha,beta-unsaturated-ketone
- Alpha,beta-unsaturated ketone
- Enone
- Enal
- Cyclic alcohol
- Alpha,beta-unsaturated aldehyde
- Acryloyl-group
- Secondary alcohol
- Ketone
- Oxacycle
- Organoheterocyclic compound
- Ether
- Oxirane
- Dialkyl ether
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aldehyde
- 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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