| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-28 09:56:21 UTC |
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| Updated at | 2022-04-28 09:56:21 UTC |
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| NP-MRD ID | NP0065739 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (3R,9'-cis)-3',4'-Didehydro-1',2'-dihydro-3-hydroxy-1'-methoxy-beta,psi-caroten-19'-al |
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| Description | Bacteriorubixanthinal 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, bacteriorubixanthinal is considered to be an isoprenoid. (3R,9'-cis)-3',4'-Didehydro-1',2'-dihydro-3-hydroxy-1'-methoxy-beta,psi-caroten-19'-al is found in Erythrobacter longus and Erythrobacter longus OCh 101. (3R,9'-cis)-3',4'-Didehydro-1',2'-dihydro-3-hydroxy-1'-methoxy-beta,psi-caroten-19'-al was first documented in 2013 (PMID: 23130956). Based on a literature review very few articles have been published on Bacteriorubixanthinal. |
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| Structure | COC(C)(C)C\C=C\C(\C)=C\C=C\C(\C=O)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C InChI=1S/C41H56O3/c1-32(19-13-20-35(4)26-27-39-36(5)29-38(43)30-40(39,6)7)17-11-12-18-33(2)21-14-24-37(31-42)25-15-22-34(3)23-16-28-41(8,9)44-10/h11-27,31,38,43H,28-30H2,1-10H3/b12-11+,19-13+,21-14+,23-16+,25-15+,27-26+,32-17+,33-18+,34-22+,35-20+,37-24+/t38-/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C41H56O3 |
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| Average Mass | 596.8960 Da |
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| Monoisotopic Mass | 596.42295 Da |
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| IUPAC Name | (2E,4E,6E,8E,10E,12E,14E,16E)-17-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-2-[(1E,3E,5E)-8-methoxy-4,8-dimethylnona-1,3,5-trien-1-yl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaenal |
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| Traditional Name | bacteriorubixanthinal |
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| CAS Registry Number | Not Available |
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| SMILES | COC(C)(C)C\C=C\C(\C)=C\C=C\C(\C=O)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C |
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| InChI Identifier | InChI=1S/C41H56O3/c1-32(19-13-20-35(4)26-27-39-36(5)29-38(43)30-40(39,6)7)17-11-12-18-33(2)21-14-24-37(31-42)25-15-22-34(3)23-16-28-41(8,9)44-10/h11-27,31,38,43H,28-30H2,1-10H3/b12-11+,19-13+,21-14+,23-16+,25-15+,27-26+,32-17+,33-18+,34-22+,35-20+,37-24+/t38-/m1/s1 |
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| InChI Key | DFOYVSCLGRVGJK-VNWCQJOTSA-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
- Enal
- Alpha,beta-unsaturated aldehyde
- Secondary alcohol
- Ether
- Dialkyl ether
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aldehyde
- Alcohol
- Aliphatic homomonocyclic compound
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| Molecular Framework | Aliphatic homomonocyclic compounds |
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| External Descriptors | |
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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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