Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-27 02:03:40 UTC |
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Update Date | 2016-11-09 01:22:41 UTC |
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Accession Number | CHEM042462 |
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Identification |
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Common Name | β-carotene 15,15' epoxide |
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Class | Small Molecule |
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Description | An epoxycarotenoid obtained by epoxidation across the 15,15'-double bond of beta-carotene. |
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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 | Value | Source |
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15,15'-Epoxy-15,15'-dihydro-beta,beta-carotene | ChEBI | 15,15'-Epoxy-beta,beta-carotene | ChEBI | 15,15'-Epoxy-beta-carotene | ChEBI | 15-Ebbct | ChEBI | beta-Carotene 15,15' epoxide | ChEBI | 15,15'-Epoxy-15,15'-dihydro-b,b-carotene | Generator | 15,15'-Epoxy-15,15'-dihydro-β,β-carotene | Generator | 15,15'-Epoxy-b,b-carotene | Generator | 15,15'-Epoxy-β,β-carotene | Generator | 15,15'-Epoxy-b-carotene | Generator | 15,15'-Epoxy-β-carotene | Generator | b-Carotene 15,15' epoxide | Generator | Β-carotene 15,15' epoxide | Generator | b-Carotene-15,15'-epoxide | Generator | Β-carotene-15,15'-epoxide | Generator |
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Chemical Formula | C40H56O |
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Average Molecular Mass | 552.872 g/mol |
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Monoisotopic Mass | 552.433 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | 2,3-bis[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohex-1-en-1-yl)octa-1,3,5,7-tetraen-1-yl]oxirane |
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Traditional Name | 2,3-bis[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohex-1-en-1-yl)octa-1,3,5,7-tetraen-1-yl]oxirane |
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SMILES | C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C1OC1\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C |
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InChI Identifier | InChI=1S/C40H56O/c1-29(21-23-35-33(5)19-13-25-39(35,7)8)15-11-17-31(3)27-37-38(41-37)28-32(4)18-12-16-30(2)22-24-36-34(6)20-14-26-40(36,9)10/h11-12,15-18,21-24,27-28,37-38H,13-14,19-20,25-26H2,1-10H3/b17-11+,18-12+,23-21+,24-22+,29-15+,30-16+,31-27+,32-28+ |
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InChI Key | AULCUSCIZQQSMU-WDJSDFAOSA-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
- Retinoid skeleton
- Oxacycle
- Organoheterocyclic compound
- Ether
- Oxirane
- Dialkyl ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic compounds |
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External Descriptors | |
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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 | splash10-00kr-3190180000-18fa5fe375427a90ed93 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0443390000-b86b444d8de208d46aaa | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-02aa-0984620000-2682c6f17feedeb9332d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-029i-3894710000-ef12554b6332cee19bed | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0010090000-fec996a718d809f6d4f8 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-1050090000-bcba82082e0652fa9ae1 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00kr-1192020000-eea6310dad0468f80d93 | 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 | HMDB0060443 |
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FooDB ID | FDB031284 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | Not Available |
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BiGG ID | Not Available |
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BioCyc ID | CPD-14386 |
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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 | Not Available |
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ChEBI ID | 67227 |
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PubChem Compound ID | 6449945 |
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Kegg Compound ID | C20331 |
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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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