Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-19 01:54:38 UTC |
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Update Date | 2016-11-09 01:09:25 UTC |
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Accession Number | CHEM004766 |
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Identification |
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Common Name | BETA-APO-8'-CAROTENAL |
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Class | Small Molecule |
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Description | An apo carotenoid triterpenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 8'-position. |
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Contaminant Sources | - EAFUS Chemicals
- FooDB Chemicals
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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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8'-Apo-beta-caroten-8'-al | ChEBI | 8'-Apo-beta-carotenal | ChEBI | 8'Apo-beta,psi-carotenal | ChEBI | all-trans-8'-Apo-beta-carotenal | ChEBI | all-trans-beta-Apo-8'-carotenal | ChEBI | Apocarotenal | ChEBI | beta-Apo-8'-carotenal (C30) | ChEBI | beta-Apo-carotenal | ChEBI | beta-Apocarotenal | ChEBI | C Orange 16 | ChEBI | C.I. FOOD orange 6 | ChEBI | FOOD Orange 6 | ChEBI | 8'-Apo-b-caroten-8'-al | Generator | 8'-Apo-β-caroten-8'-al | Generator | 8'-Apo-b-carotenal | Generator | 8'-Apo-β-carotenal | Generator | 8'Apo-b,psi-carotenal | Generator | 8'Apo-β,psi-carotenal | Generator | all-trans-8'-Apo-b-carotenal | Generator | all-trans-8'-Apo-β-carotenal | Generator | all-trans-b-Apo-8'-carotenal | Generator | all-trans-Β-apo-8'-carotenal | Generator | b-Apo-8'-carotenal (C30) | Generator | Β-apo-8'-carotenal (C30) | Generator | b-Apo-carotenal | Generator | Β-apo-carotenal | Generator | b-Apocarotenal | Generator | Β-apocarotenal | Generator | 8'-Apo-b,psi-caroten-8'-al | Generator | 8'-Apo-β,psi-caroten-8'-al | Generator | FOOD Dye e160E | MeSH | beta-Apo-8'-carotenal | MeSH |
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Chemical Formula | C30H40O |
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Average Molecular Mass | 416.649 g/mol |
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Monoisotopic Mass | 416.308 g/mol |
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CAS Registry Number | 1107-26-2 |
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IUPAC Name | (2E,4E,6E,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohex-1-en-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenal |
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Traditional Name | apocarotenal |
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SMILES | C\C(C=O)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C |
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InChI Identifier | InChI=1S/C30H40O/c1-24(13-8-9-14-25(2)16-11-18-27(4)23-31)15-10-17-26(3)20-21-29-28(5)19-12-22-30(29,6)7/h8-11,13-18,20-21,23H,12,19,22H2,1-7H3/b9-8+,15-10+,16-11+,21-20+,24-13+,25-14+,26-17+,27-18+ |
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InChI Key | DFMMVLFMMAQXHZ-DOKBYWHISA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. |
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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 | Triterpenoids |
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Direct Parent | Triterpenoids |
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Alternative Parents | |
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Substituents | - Triterpenoid
- Enal
- Alpha,beta-unsaturated aldehyde
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aldehyde
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic homomonocyclic 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 LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-2575900000-7373b937baa16328dc0a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0041-0695000000-b45f64847ea989fa0fbf | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ge9-7986100000-cbca4005bc20b2a2a3c8 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0000900000-c08c0d3a31ca8b359871 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0003900000-b75206a6f501f02e2c38 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05nk-3239000000-6e2a08b3553c9cd61b8f | Spectrum | MS | Mass Spectrum (Electron Ionization) | Not Available | 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 | Not Available |
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FooDB ID | Not Available |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | C00045115 |
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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 | Not Available |
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ChEBI ID | 53154 |
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PubChem Compound ID | 5478003 |
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Kegg Compound ID | C19728 |
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YMDB ID | Not Available |
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ECMDB ID | M2MDB005218 |
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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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