Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-23 05:47:31 UTC |
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Update Date | 2021-09-23 05:47:31 UTC |
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HMDB ID | HMDB0302024 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Apo-14'-zeaxanthinal |
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Description | Apo-14'-zeaxanthinal is a member of the class of compounds known as diterpenoids. Diterpenoids are terpene compounds formed by four isoprene units. Apo-14'-zeaxanthinal is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Apo-14'-zeaxanthinal can be found in a number of food items such as pepper (c. annuum), yellow bell pepper, italian sweet red pepper, and orange bell pepper, which makes apo-14'-zeaxanthinal a potential biomarker for the consumption of these food products. |
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Structure | O=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C InChI=1S/C22H30O2/c1-17(9-6-7-14-23)10-8-11-18(2)12-13-21-19(3)15-20(24)16-22(21,4)5/h6-14,20,24H,15-16H2,1-5H3/b7-6+,10-8+,13-12+,17-9+,18-11+/t20-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C22H30O2 |
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Average Molecular Weight | 326.4724 |
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Monoisotopic Molecular Weight | 326.224580204 |
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IUPAC Name | (2E,4E,6E,8E,10E)-11-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-5,9-dimethylundeca-2,4,6,8,10-pentaenal |
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Traditional Name | (2E,4E,6E,8E,10E)-11-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-5,9-dimethylundeca-2,4,6,8,10-pentaenal |
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CAS Registry Number | Not Available |
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SMILES | O=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C |
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InChI Identifier | InChI=1S/C22H30O2/c1-17(9-6-7-14-23)10-8-11-18(2)12-13-21-19(3)15-20(24)16-22(21,4)5/h6-14,20,24H,15-16H2,1-5H3/b7-6+,10-8+,13-12+,17-9+,18-11+/t20-/m1/s1 |
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InChI Key | BCNPTKKIVMTZFO-UWYNECTCSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four 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 | Diterpenoids |
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Direct Parent | Diterpenoids |
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Alternative Parents | |
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Substituents | - Diterpenoid
- Enal
- Alpha,beta-unsaturated aldehyde
- Secondary alcohol
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aldehyde
- Alcohol
- 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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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | 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 IndicesNot Available |
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| MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Apo-14'-zeaxanthinal 10V, Positive-QTOF | splash10-0a6r-0439000000-c108fafa3e1c70cbaaa2 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Apo-14'-zeaxanthinal 20V, Positive-QTOF | splash10-05fr-1921000000-db000d89305b799b7d11 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Apo-14'-zeaxanthinal 40V, Positive-QTOF | splash10-0zfr-9860000000-f70a3aec2316ede83901 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Apo-14'-zeaxanthinal 10V, Negative-QTOF | splash10-004i-0009000000-69ca990de061149bf231 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Apo-14'-zeaxanthinal 20V, Negative-QTOF | splash10-056r-0029000000-2b08581b3a0f6e847cf9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Apo-14'-zeaxanthinal 40V, Negative-QTOF | splash10-052f-7694000000-e3864fbe1c0094e9aeae | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Apo-14'-zeaxanthinal 10V, Positive-QTOF | splash10-004i-0394000000-74feee003d0410397f96 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Apo-14'-zeaxanthinal 20V, Positive-QTOF | splash10-053r-0890000000-71844e9297ee1ca3c715 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Apo-14'-zeaxanthinal 40V, Positive-QTOF | splash10-066u-2900000000-f75dd0fc65f44899d38e | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Apo-14'-zeaxanthinal 10V, Negative-QTOF | splash10-004i-0019000000-4e7bcdc20f646ce381f6 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Apo-14'-zeaxanthinal 20V, Negative-QTOF | splash10-056r-2294000000-49c1b05330b7a737b3e9 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Apo-14'-zeaxanthinal 40V, Negative-QTOF | splash10-05o0-2940000000-6aae00d0612f973f3bb5 | 2021-10-21 | Wishart Lab | View Spectrum |
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