Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 20:51:35 UTC |
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Update Date | 2022-03-07 02:54:39 UTC |
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HMDB ID | HMDB0035836 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Rubixanthin |
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Description | Rubixanthin, also known as e 161D or natural yellow 27, 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, rubixanthin is considered to be an isoprenoid. Based on a literature review a significant number of articles have been published on Rubixanthin. |
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Structure | CC(C)=CCC\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\C1=C(C)C[C@@H](O)CC1(C)C InChI=1S/C40H56O/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-39-37(8)29-38(41)30-40(39,9)10/h11-12,14-19,21-28,38,41H,13,20,29-30H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+/t38-/m1/s1 |
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Synonyms | Value | Source |
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(all-e,3R)-Rubixanthin | ChEBI | e 161D | ChEBI | e161d | ChEBI | Natural yellow 27 | ChEBI | (3R)-beta,Psi-caroten-3-ol | HMDB | (3R)-beta-4-Caroten-3-ol | HMDB | 3-Hydroxy-g-carotene | HMDB | b,Y-caroten-3-ol | HMDB | g-Caroten-3-ol | HMDB |
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Chemical Formula | C40H56O |
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Average Molecular Weight | 552.887 |
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Monoisotopic Molecular Weight | 552.433116423 |
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IUPAC Name | (1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol |
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Traditional Name | rubixanthin |
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CAS Registry Number | 3763-55-1 |
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SMILES | CC(C)=CCC\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\C1=C(C)C[C@@H](O)CC1(C)C |
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InChI Identifier | InChI=1S/C40H56O/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-39-37(8)29-38(41)30-40(39,9)10/h11-12,14-19,21-28,38,41H,13,20,29-30H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+/t38-/m1/s1 |
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InChI Key | ABTRFGSPYXCGMR-AXXBKCDFSA-N |
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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
- Secondary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic homomonocyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | |
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Role | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 160 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Rubixanthin GC-MS (Non-derivatized) - 70eV, Positive | splash10-000i-3000390000-981287e75d14b8e6cab4 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Rubixanthin GC-MS (1 TMS) - 70eV, Positive | splash10-0bt9-6100049000-7967ad61432f0b9c839f | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Rubixanthin GC-MS ("Rubixanthin,1TMS,#1" TMS) - 70eV, Positive | Not Available | 2021-10-14 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Rubixanthin GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Rubixanthin 10V, Positive-QTOF | splash10-0f79-0313090000-1c593709def3865bcb0f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Rubixanthin 20V, Positive-QTOF | splash10-000t-0649100000-f2a7db726b149bd94e9a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Rubixanthin 40V, Positive-QTOF | splash10-00kb-2559200000-4dc6e92b0c4b9cd98b1c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Rubixanthin 10V, Negative-QTOF | splash10-0udi-0000090000-dac8fbbcd54bfe825425 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Rubixanthin 20V, Negative-QTOF | splash10-0udi-0000090000-229ec1e7491100bbf943 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Rubixanthin 40V, Negative-QTOF | splash10-000i-1546290000-cbc945a460fe0e67a925 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Rubixanthin 10V, Positive-QTOF | splash10-0udm-1136960000-420191488c927f108882 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Rubixanthin 20V, Positive-QTOF | splash10-015c-4002930000-45e9fb10cfd7e03fd33c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Rubixanthin 40V, Positive-QTOF | splash10-00or-4926720000-5ec80a8a2df534494c1f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Rubixanthin 10V, Negative-QTOF | splash10-0udi-0001190000-9de2336742d2dfbb26b2 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Rubixanthin 20V, Negative-QTOF | splash10-0gbj-0745980000-6dd26f44423b26ed0921 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Rubixanthin 40V, Negative-QTOF | splash10-014i-1404910000-ea046ac8c8260cdead86 | 2021-09-22 | Wishart Lab | View Spectrum |
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