Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:12:05 UTC |
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Update date | 2019-11-26 03:12:19 UTC |
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Primary ID | FDB015845 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 10'-Apo-beta-caroten-10'-al |
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Description | 10'-Apo-beta-caroten-10'-al, also known as b-apo-3-carotenal or reseptyl, belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. 10'-Apo-beta-caroten-10'-al is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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CAS Number | 640-49-3 |
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Structure | |
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Synonyms | Synonym | Source |
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10'-Apo-b-caroten-10'-al | Generator | 10'-Apo-β-caroten-10'-al | Generator | 10'-Apo-beta,psi-carotenal | HMDB | b-Apo-3-carotenal | HMDB | Reseptyl | HMDB |
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Predicted Properties | |
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Chemical Formula | C27H36O |
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IUPAC name | (2E,4E,6Z,8E,10E,12Z,14E)-4,9,13-trimethyl-15-(2,6,6-trimethylcyclohex-1-en-1-yl)pentadeca-2,4,6,8,10,12,14-heptaenal |
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InChI Identifier | InChI=1S/C27H36O/c1-22(12-7-8-13-23(2)16-11-21-28)14-9-15-24(3)18-19-26-25(4)17-10-20-27(26,5)6/h7-9,11-16,18-19,21H,10,17,20H2,1-6H3/b8-7-,14-9+,16-11+,19-18+,22-12+,23-13+,24-15- |
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InChI Key | PJEHRCCPERVGEC-AMANCMKTSA-N |
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Isomeric SMILES | C\C(\C=C\C=O)=C/C=C\C=C(/C)\C=C\C=C(\C)/C=C/C1=C(C)CCCC1(C)C |
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Average Molecular Weight | 376.5741 |
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Monoisotopic Molecular Weight | 376.276615774 |
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Classification |
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Description | Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive 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 | Sesterterpenoids |
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Direct Parent | Sesterterpenoids |
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Alternative Parents | |
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Substituents | - Sesterterpenoid
- 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 | Not Available |
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Ontology |
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Disposition | Route of exposure: Biological location: Source: |
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Process | Naturally occurring process: |
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Role | Industrial application: Biological role: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | C 86.12%; H 9.64%; O 4.25% | DFC |
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Melting Point | Mp 97-98° | DFC |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | 10'-Apo-beta-caroten-10'-al, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-03di-3219000000-6c828afb49180aa5dd1e | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-1339000000-4fed757790f77fa1be82 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-3972000000-e84a780fb1f94d25b0c2 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00nr-9845000000-7e570de7d2fe20067fa3 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0009000000-239c297a84ac4a9feffe | 2016-08-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0009000000-66baf4d54ffc6f5fb631 | 2016-08-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052f-4539000000-8306e3210796ef95a635 | 2016-08-04 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 30777174 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 6450190 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB36887 |
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CRC / DFC (Dictionary of Food Compounds) ID | KJX52-Q:KJX53-R |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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