Record Information |
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Version | 1.0 |
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Created at | 2022-09-11 03:09:55 UTC |
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Updated at | 2022-09-11 03:09:55 UTC |
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NP-MRD ID | NP0308959 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-({2,31-dihydroxy-2,6,10,14,19,23,27,31-octamethyl-30-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]dotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-3-yl}oxy)-6-methyloxane-3,4,5-triol |
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Description | 25217-88-3 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. 2-({2,31-dihydroxy-2,6,10,14,19,23,27,31-octamethyl-30-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]dotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-3-yl}oxy)-6-methyloxane-3,4,5-triol is found in Oscillatoria amoena and Planktothrix agardhii. 25217-88-3 Is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC1OC(OC(C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CC(OC2OC(C)C(O)C(O)C2O)C(C)(C)O)C(C)(C)O)C(O)C(O)C1O InChI=1S/C52H76O12/c1-33(21-15-23-35(3)25-17-27-37(5)29-31-41(51(9,10)59)63-49-47(57)45(55)43(53)39(7)61-49)19-13-14-20-34(2)22-16-24-36(4)26-18-28-38(6)30-32-42(52(11,12)60)64-50-48(58)46(56)44(54)40(8)62-50/h13-32,39-50,53-60H,1-12H3 |
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Synonyms | Not Available |
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Chemical Formula | C52H76O12 |
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Average Mass | 893.1680 Da |
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Monoisotopic Mass | 892.53368 Da |
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IUPAC Name | 2-({2,31-dihydroxy-2,6,10,14,19,23,27,31-octamethyl-30-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]dotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-3-yl}oxy)-6-methyloxane-3,4,5-triol |
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Traditional Name | 2-({2,31-dihydroxy-2,6,10,14,19,23,27,31-octamethyl-30-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]dotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-3-yl}oxy)-6-methyloxane-3,4,5-triol |
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CAS Registry Number | Not Available |
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SMILES | CC1OC(OC(C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CC(OC2OC(C)C(O)C(O)C2O)C(C)(C)O)C(C)(C)O)C(O)C(O)C1O |
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InChI Identifier | InChI=1S/C52H76O12/c1-33(21-15-23-35(3)25-17-27-37(5)29-31-41(51(9,10)59)63-49-47(57)45(55)43(53)39(7)61-49)19-13-14-20-34(2)22-16-24-36(4)26-18-28-38(6)30-32-42(52(11,12)60)64-50-48(58)46(56)44(54)40(8)62-50/h13-32,39-50,53-60H,1-12H3 |
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InChI Key | ZYYNEJWFGGVJQZ-UHFFFAOYSA-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 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
- Fatty acyl glycoside
- Fatty acyl glycoside of mono- or disaccharide
- Alkyl glycoside
- Glycosyl compound
- O-glycosyl compound
- Fatty acyl
- Monosaccharide
- Oxane
- Tertiary alcohol
- Secondary alcohol
- Organoheterocyclic compound
- Acetal
- Oxacycle
- Polyol
- Organooxygen compound
- Alcohol
- Hydrocarbon derivative
- Organic oxygen compound
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic 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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