Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 04:40:35 UTC |
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Update Date | 2016-11-09 01:21:04 UTC |
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Accession Number | CHEM034114 |
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Identification |
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Common Name | (6S,6'S)-epsilon,epsilon-Carotene-3,3'-dione |
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Class | Small Molecule |
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Description | (6S,6'S)-epsilon,epsilon-Carotene-3,3'-dione is found in dolphin fish. (6S,6'S)-epsilon,epsilon-Carotene-3,3'-dione is isolated from marine fish-eggs and egg yolk. |
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Contaminant Sources | |
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Contaminant Type | Not Available |
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Chemical Structure | |
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Synonyms | Not Available |
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Chemical Formula | C40H52O2 |
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Average Molecular Mass | 564.840 g/mol |
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Monoisotopic Mass | 564.397 g/mol |
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CAS Registry Number | 97169-05-6 |
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IUPAC Name | 3,5,5-trimethyl-4-[(1Z,3E,5E,7Z,9E,11E,13E,15Z,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-2-en-1-one |
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Traditional Name | 3,5,5-trimethyl-4-[(1Z,3E,5E,7Z,9E,11E,13E,15Z,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-2-en-1-one |
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SMILES | C\C(\C=C\C=C(/C)\C=C/C1C(C)=CC(=O)CC1(C)C)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C1C(C)=CC(=O)CC1(C)C |
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InChI Identifier | InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26,37-38H,27-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21-,24-22+,29-15-,30-16+,31-19+,32-20- |
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InChI Key | IMFOMPZKWQBDLQ-DLYKBUTRSA-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
- Cyclohexenone
- Cyclic ketone
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic homomonocyclic compounds |
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External Descriptors | Not Available |
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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Not Available |
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Cellular Locations | Not Available |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | Not Available |
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Biological Roles | Not Available |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Not Available |
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Appearance | Not Available |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0002-9313370000-589e472f03c0920eb503 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0222390000-6ae994395029f382f398 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03dj-0586930000-2a209a7e354b1a6d24ca | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0002-1376910000-fade15ac03834455d1dd | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0000090000-1319b532b991390aac3e | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-0000090000-3f76a4a1a487715d7f82 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-0222590000-a4c220a5309e1cb6372b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00ns-0252920000-538d069861271a55bd35 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000m-0033910000-a9c946dca619c90defcc | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01p2-0169300000-3ef4b11663ead67d3079 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0002090000-d636f866de4f9d9a2f3f | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03dr-0728390000-4f87f0f3cc43c53e99e6 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-006t-0529100000-e303b2ad8a2994f6fdd5 | Spectrum |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Not Available |
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Metabolism | Not Available |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | Not Available |
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Uses/Sources | Not Available |
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Minimum Risk Level | Not Available |
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Health Effects | Not Available |
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Symptoms | Not Available |
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Treatment | Not Available |
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Concentrations |
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| Not Available |
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External Links |
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DrugBank ID | Not Available |
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HMDB ID | HMDB0040970 |
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FooDB ID | FDB020825 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | C00023049 |
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BiGG ID | Not Available |
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BioCyc ID | Not Available |
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METLIN ID | Not Available |
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PDB ID | Not Available |
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Wikipedia Link | Not Available |
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Chemspider ID | 35015060 |
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ChEBI ID | Not Available |
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PubChem Compound ID | 131752999 |
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Kegg Compound ID | Not Available |
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YMDB ID | Not Available |
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ECMDB ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | Not Available |
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General References | |
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