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 17:58:25 UTC |
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Update Date | 2022-03-07 02:53:38 UTC |
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HMDB ID | HMDB0033260 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Capsanthin 3,6-epoxide |
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Description | Capsanthin 3,6-epoxide 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 Capsanthin 3,6-epoxide. |
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Structure | C\C(\C=C\C=C(/C)\C=C\C(=O)C1(C)CC(O)CC1(C)C)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C12OC(CC1(C)C)CC2(C)O InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35(42)38(9)26-33(41)25-36(38,5)6)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)27-34(44-40)28-39(40,10)43/h11-24,33-34,41,43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15-,30-16+,31-19+,32-20- |
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Synonyms | Value | Source |
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Capsanthin 3,6-epoxide | MeSH |
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Chemical Formula | C40H56O4 |
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Average Molecular Weight | 600.8702 |
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Monoisotopic Molecular Weight | 600.41786028 |
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IUPAC Name | (2E,4E,6E,8Z,10E,12E,14E,16Z,18E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-19-{2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl}-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one |
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Traditional Name | (2E,4E,6E,8Z,10E,12E,14E,16Z,18E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-19-{2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl}-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one |
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CAS Registry Number | Not Available |
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SMILES | C\C(\C=C\C=C(/C)\C=C\C(=O)C1(C)CC(O)CC1(C)C)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C12OC(CC1(C)C)CC2(C)O |
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InChI Identifier | InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35(42)38(9)26-33(41)25-36(38,5)6)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)27-34(44-40)28-39(40,10)43/h11-24,33-34,41,43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15-,30-16+,31-19+,32-20- |
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InChI Key | TWTPPPZIWNGQCQ-SPHDKFQHSA-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
- Cyclopentanol
- Monosaccharide
- Acryloyl-group
- Cyclic alcohol
- Enone
- Tertiary alcohol
- Tetrahydrofuran
- Alpha,beta-unsaturated ketone
- Secondary alcohol
- Ketone
- Ether
- Dialkyl ether
- Organoheterocyclic compound
- Oxacycle
- Organooxygen compound
- Organic oxide
- Carbonyl group
- Alcohol
- Hydrocarbon derivative
- Organic oxygen 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 | 169 - 170 °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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Capsanthin 3,6-epoxide,1TMS,isomer #1 | CC(=C/C=C/C=C(C)/C=C/C=C(C)\C=C\C12OC(CC1(C)C)CC2(C)O)/C=C/C=C(C)/C=C/C(=O)C1(C)CC(O[Si](C)(C)C)CC1(C)C | 4558.9 | Semi standard non polar | 33892256 | Capsanthin 3,6-epoxide,1TMS,isomer #2 | CC(=C/C=C/C=C(C)/C=C/C=C(C)\C=C\C12OC(CC1(C)C)CC2(C)O[Si](C)(C)C)/C=C/C=C(C)/C=C/C(=O)C1(C)CC(O)CC1(C)C | 4588.9 | Semi standard non polar | 33892256 | Capsanthin 3,6-epoxide,2TMS,isomer #1 | CC(=C/C=C/C=C(C)/C=C/C=C(C)\C=C\C12OC(CC1(C)C)CC2(C)O[Si](C)(C)C)/C=C/C=C(C)/C=C/C(=O)C1(C)CC(O[Si](C)(C)C)CC1(C)C | 4541.3 | Semi standard non polar | 33892256 | Capsanthin 3,6-epoxide,1TBDMS,isomer #1 | CC(=C/C=C/C=C(C)/C=C/C=C(C)\C=C\C12OC(CC1(C)C)CC2(C)O)/C=C/C=C(C)/C=C/C(=O)C1(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)C | 4789.8 | Semi standard non polar | 33892256 | Capsanthin 3,6-epoxide,1TBDMS,isomer #2 | CC(=C/C=C/C=C(C)/C=C/C=C(C)\C=C\C12OC(CC1(C)C)CC2(C)O[Si](C)(C)C(C)(C)C)/C=C/C=C(C)/C=C/C(=O)C1(C)CC(O)CC1(C)C | 4828.3 | Semi standard non polar | 33892256 | Capsanthin 3,6-epoxide,2TBDMS,isomer #1 | CC(=C/C=C/C=C(C)/C=C/C=C(C)\C=C\C12OC(CC1(C)C)CC2(C)O[Si](C)(C)C(C)(C)C)/C=C/C=C(C)/C=C/C(=O)C1(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)C | 5024.9 | Semi standard non polar | 33892256 |
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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 - Capsanthin 3,6-epoxide GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4r-2000090000-dde6955018387ec9dfce | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Capsanthin 3,6-epoxide GC-MS (1 TMS) - 70eV, Positive | splash10-0a4i-6100009000-e3e3123a9d5bb7bcfd15 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Capsanthin 3,6-epoxide GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Capsanthin 3,6-epoxide GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Capsanthin 3,6-epoxide GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Capsanthin 3,6-epoxide GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Capsanthin 3,6-epoxide GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Capsanthin 3,6-epoxide GC-MS ("Capsanthin 3,6-epoxide,1TMS,#1" TMS) - 70eV, Positive | Not Available | 2021-10-20 | 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 - Capsanthin 3,6-epoxide 10V, Positive-QTOF | splash10-001i-0251794000-8afb77f5dd86d9100711 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Capsanthin 3,6-epoxide 20V, Positive-QTOF | splash10-07cr-0493530000-991cad0eea1eb8e5f13e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Capsanthin 3,6-epoxide 40V, Positive-QTOF | splash10-06vi-2984300000-c2cafaa7bdd80efdc4d9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Capsanthin 3,6-epoxide 10V, Negative-QTOF | splash10-0002-0100190000-9470f729c67ea1992904 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Capsanthin 3,6-epoxide 20V, Negative-QTOF | splash10-000t-0400390000-fdda1b8fb11f8f97812d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Capsanthin 3,6-epoxide 40V, Negative-QTOF | splash10-0k9i-1900260000-e55f6102d3ff02a59867 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Capsanthin 3,6-epoxide 10V, Negative-QTOF | splash10-0002-0010090000-1bc6d96858b64a17f7e0 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Capsanthin 3,6-epoxide 20V, Negative-QTOF | splash10-052b-3002190000-c4d5bb08705b37e98ccd | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Capsanthin 3,6-epoxide 40V, Negative-QTOF | splash10-0002-0259520000-4cbe6d4bf96f730ed2fb | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Capsanthin 3,6-epoxide 10V, Positive-QTOF | splash10-0zfr-0113393000-002d825a473c7861c7ec | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Capsanthin 3,6-epoxide 20V, Positive-QTOF | splash10-1000-0525961000-2c8158cecbb8a3be8431 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Capsanthin 3,6-epoxide 40V, Positive-QTOF | splash10-05mt-2937500000-07131d68e9498eb63ebc | 2021-09-23 | Wishart Lab | View Spectrum |
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