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 20:16:38 UTC |
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Update Date | 2022-03-07 02:54:27 UTC |
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HMDB ID | HMDB0035316 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (5R,5'R,6S,8'R)-Luteochrome |
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Description | (5R,5'R,6S,8'R)-Luteochrome 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. Based on a literature review a small amount of articles have been published on (5R,5'R,6S,8'R)-Luteochrome. |
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Structure | C/C(/C=C/C=C(/C)\C=C/C12OC1(C)CCCC2(C)C)=C\C=C/C=C(\C)/C=C/C=C(/C)C1OC2(C)CCCC(C)(C)C2=C1 InChI=1S/C40H56O2/c1-30(19-13-20-32(3)23-28-40-37(7,8)25-16-27-39(40,10)42-40)17-11-12-18-31(2)21-14-22-33(4)34-29-35-36(5,6)24-15-26-38(35,9)41-34/h11-14,17-23,28-29,34H,15-16,24-27H2,1-10H3/b12-11-,19-13+,21-14+,28-23-,30-17+,31-18+,32-20-,33-22- |
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Synonyms | Not Available |
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Chemical Formula | C40H56O2 |
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Average Molecular Weight | 568.8714 |
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Monoisotopic Molecular Weight | 568.428031036 |
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IUPAC Name | 4,4,7a-trimethyl-2-[(2Z,4E,6E,8Z,10E,12E,14Z,16Z)-6,11,15-trimethyl-17-{2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,4,5,6,7,7a-hexahydro-1-benzofuran |
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Traditional Name | 4,4,7a-trimethyl-2-[(2Z,4E,6E,8Z,10E,12E,14Z,16Z)-6,11,15-trimethyl-17-{2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,5,6,7-tetrahydro-1-benzofuran |
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CAS Registry Number | Not Available |
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SMILES | C/C(/C=C/C=C(/C)\C=C/C12OC1(C)CCCC2(C)C)=C\C=C/C=C(\C)/C=C/C=C(/C)C1OC2(C)CCCC(C)(C)C2=C1 |
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InChI Identifier | InChI=1S/C40H56O2/c1-30(19-13-20-32(3)23-28-40-37(7,8)25-16-27-39(40,10)42-40)17-11-12-18-31(2)21-14-22-33(4)34-29-35-36(5,6)24-15-26-38(35,9)41-34/h11-14,17-23,28-29,34H,15-16,24-27H2,1-10H3/b12-11-,19-13+,21-14+,28-23-,30-17+,31-18+,32-20-,33-22- |
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InChI Key | HSOIPJLINDKQOV-VCAYJPBHSA-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
- Benzofuran
- Oxepane
- Dihydrofuran
- Oxacycle
- Organoheterocyclic compound
- Ether
- Oxirane
- Dialkyl ether
- Organic oxygen compound
- Hydrocarbon derivative
- 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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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 | 170 - 171 °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 IndicesUnderivatized |
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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 - (5R,5'R,6S,8'R)-Luteochrome GC-MS (Non-derivatized) - 70eV, Positive | splash10-0udi-3600290000-0d89f3ab061f00837b0c | 2017-09-01 | 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 - (5R,5'R,6S,8'R)-Luteochrome 10V, Positive-QTOF | splash10-014i-0595580000-da3de18d27b82cb1d09b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (5R,5'R,6S,8'R)-Luteochrome 20V, Positive-QTOF | splash10-066s-0296010000-524ab44bfc7e744fe09d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (5R,5'R,6S,8'R)-Luteochrome 40V, Positive-QTOF | splash10-06sr-8895100000-0b4914a0ec65ea13ef40 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (5R,5'R,6S,8'R)-Luteochrome 10V, Negative-QTOF | splash10-014i-0100190000-2fa143c4500a2ba2b119 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (5R,5'R,6S,8'R)-Luteochrome 20V, Negative-QTOF | splash10-014i-0310190000-b1ae307cf33b96efccb4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (5R,5'R,6S,8'R)-Luteochrome 40V, Negative-QTOF | splash10-0f79-1910250000-f1afbd313656085a8365 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (5R,5'R,6S,8'R)-Luteochrome 10V, Positive-QTOF | splash10-0uxr-0032090000-6706a10431c36ba6d7bd | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (5R,5'R,6S,8'R)-Luteochrome 20V, Positive-QTOF | splash10-0udr-0165190000-324b7e0e884dcdfaa1b6 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (5R,5'R,6S,8'R)-Luteochrome 40V, Positive-QTOF | splash10-0019-0934200000-017fbb1202c93dade5a8 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (5R,5'R,6S,8'R)-Luteochrome 10V, Negative-QTOF | splash10-014i-0200090000-44ba945db36b2df7c2e9 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (5R,5'R,6S,8'R)-Luteochrome 20V, Negative-QTOF | splash10-014i-0124190000-52f3c445cf7537abb044 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (5R,5'R,6S,8'R)-Luteochrome 40V, Negative-QTOF | splash10-01c0-0298050000-53201085297316705a93 | 2021-09-24 | Wishart Lab | View Spectrum |
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