| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-28 09:54:30 UTC |
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| Updated at | 2022-04-28 09:54:30 UTC |
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| NP-MRD ID | NP0065710 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 1,1',2,2'-Tetrahydro-1,1'-bis(beta-D-glucopyranosyloxy)-psi,psi-carotene |
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| Description | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{[(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyl-31-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}dotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaen-2-yl]oxy}oxane-3,4,5-triol 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. 1,1',2,2'-Tetrahydro-1,1'-bis(beta-D-glucopyranosyloxy)-psi,psi-carotene is found in Halorhodospira abdelmalekii and Halorhodospira halochloris. Based on a literature review very few articles have been published on (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{[(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyl-31-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}dotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaen-2-yl]oxy}oxane-3,4,5-triol. |
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| Structure | C\C(CCCC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)CCCC(C)(C)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C52H80O12/c1-35(21-13-23-37(3)25-15-27-39(5)29-17-31-51(7,8)63-49-47(59)45(57)43(55)41(33-53)61-49)19-11-12-20-36(2)22-14-24-38(4)26-16-28-40(6)30-18-32-52(9,10)64-50-48(60)46(58)44(56)42(34-54)62-50/h11-16,19-28,41-50,53-60H,17-18,29-34H2,1-10H3/b12-11+,21-13+,22-14+,25-15+,26-16+,35-19+,36-20+,37-23+,38-24+,39-27+,40-28+/t41-,42+,43-,44-,45+,46+,47-,48-,49+,50+/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C52H80O12 |
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| Average Mass | 897.2000 Da |
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| Monoisotopic Mass | 896.56498 Da |
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| IUPAC Name | (2S,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{[(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyl-31-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}dotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaen-2-yl]oxy}oxane-3,4,5-triol |
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| Traditional Name | (2S,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{[(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyl-31-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}dotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaen-2-yl]oxy}oxane-3,4,5-triol |
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| CAS Registry Number | Not Available |
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| SMILES | C\C(CCCC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)CCCC(C)(C)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
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| InChI Identifier | InChI=1S/C52H80O12/c1-35(21-13-23-37(3)25-15-27-39(5)29-17-31-51(7,8)63-49-47(59)45(57)43(55)41(33-53)61-49)19-11-12-20-36(2)22-14-24-38(4)26-16-28-40(6)30-18-32-52(9,10)64-50-48(60)46(58)44(56)42(34-54)62-50/h11-16,19-28,41-50,53-60H,17-18,29-34H2,1-10H3/b12-11+,21-13+,22-14+,25-15+,26-16+,35-19+,36-20+,37-23+,38-24+,39-27+,40-28+/t41-,42+,43-,44-,45+,46+,47-,48-,49+,50+/m1/s1 |
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| InChI Key | ZJEXZWYLJSEOID-CJFDMGELSA-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
- Fatty acyl glycoside of mono- or disaccharide
- Fatty acyl glycoside
- Alkyl glycoside
- O-glycosyl compound
- Glycosyl compound
- Fatty acyl
- Oxane
- Monosaccharide
- Secondary alcohol
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Acetal
- Organic oxygen compound
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Alcohol
- 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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