Record Information |
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Version | 2.0 |
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Created at | 2022-04-28 09:59:36 UTC |
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Updated at | 2022-04-28 09:59:36 UTC |
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NP-MRD ID | NP0065799 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (3S,3'R,4'S,5'R,6R,6'R)-5,18-Didehydro-4',5'-epoxy-5,5',6,6',7,7',8,8'-octahydro-3,3',6-trihydroxy-8-oxo-beta,beta-carotene |
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Description | Dihydroprasinoxanthin epoxide belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. Thus, dihydroprasinoxanthin epoxide is considered to be an isoprenoid. (3S,3'R,4'S,5'R,6R,6'R)-5,18-Didehydro-4',5'-epoxy-5,5',6,6',7,7',8,8'-octahydro-3,3',6-trihydroxy-8-oxo-beta,beta-carotene is found in Prasinococcus capsulatus. Based on a literature review very few articles have been published on Dihydroprasinoxanthin epoxide. |
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Structure | C\C(CC[C@H]1[C@@]2(C)O[C@H]2[C@H](O)CC1(C)C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)C(=O)C[C@]1(O)C(=C)C[C@@H](O)CC1(C)C InChI=1S/C40H58O5/c1-27(17-13-18-29(3)21-22-35-37(6,7)25-34(43)36-39(35,10)45-36)15-11-12-16-28(2)19-14-20-30(4)33(42)26-40(44)31(5)23-32(41)24-38(40,8)9/h11-20,32,34-36,41,43-44H,5,21-26H2,1-4,6-10H3/b12-11+,17-13+,19-14+,27-15+,28-16+,29-18+,30-20+/t32-,34-,35-,36+,39-,40+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C40H58O5 |
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Average Mass | 618.8990 Da |
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Monoisotopic Mass | 618.42842 Da |
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IUPAC Name | (3E,5E,7E,9E,11E,13E,15E)-1-[(1R,4S)-1,4-dihydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-18-[(1R,2R,5R,6S)-5-hydroxy-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-2-one |
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Traditional Name | (3E,5E,7E,9E,11E,13E,15E)-1-[(1R,4S)-1,4-dihydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-18-[(1R,2R,5R,6S)-5-hydroxy-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-2-one |
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CAS Registry Number | Not Available |
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SMILES | C\C(CC[C@H]1[C@@]2(C)O[C@H]2[C@H](O)CC1(C)C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)C(=O)C[C@]1(O)C(=C)C[C@@H](O)CC1(C)C |
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InChI Identifier | InChI=1S/C40H58O5/c1-27(17-13-18-29(3)21-22-35-37(6,7)25-34(43)36-39(35,10)45-36)15-11-12-16-28(2)19-14-20-30(4)33(42)26-40(44)31(5)23-32(41)24-38(40,8)9/h11-20,32,34-36,41,43-44H,5,21-26H2,1-4,6-10H3/b12-11+,17-13+,19-14+,27-15+,28-16+,29-18+,30-20+/t32-,34-,35-,36+,39-,40+/m1/s1 |
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InChI Key | TZIQGXRIFCNVHM-OWAUYRPESA-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 xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. |
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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 | Tetraterpenoids |
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Direct Parent | Xanthophylls |
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Alternative Parents | |
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Substituents | - Xanthophyll
- Oxepane
- B'-hydroxy-alpha,beta-unsaturated-ketone
- Beta-hydroxy ketone
- Alpha-branched alpha,beta-unsaturated-ketone
- Acryloyl-group
- Cyclic alcohol
- Alpha,beta-unsaturated ketone
- Enone
- Tertiary alcohol
- Secondary alcohol
- Ketone
- Oxacycle
- Organoheterocyclic compound
- Dialkyl ether
- Oxirane
- Ether
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Carbonyl group
- Organic oxygen compound
- 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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