Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 00:22:18 UTC |
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Update Date | 2022-03-07 02:56:02 UTC |
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HMDB ID | HMDB0039019 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3-Hydroxy-10'-apo-b,y-carotenal |
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Description | 3-Hydroxy-10'-apo-b,y-carotenal belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. Based on a literature review a small amount of articles have been published on 3-Hydroxy-10'-apo-b,y-carotenal. |
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Structure | C\C(\C=C\C=O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C InChI=1S/C27H36O2/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-26-24(4)19-25(29)20-27(26,5)6/h7-18,25,29H,19-20H2,1-6H3/b8-7+,13-9+,15-10+,17-16+,21-11+,22-12+,23-14+ |
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Synonyms | Value | Source |
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3-Hydroxy-10'-apo-b,y-carotenal, 9ci | HMDB | 3-Hydroxy-b-apo-10'-carotenal | HMDB | apo-3-Zeaxanthinal | HMDB |
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Chemical Formula | C27H36O2 |
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Average Molecular Weight | 392.5735 |
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Monoisotopic Molecular Weight | 392.271530396 |
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IUPAC Name | (2E,4E,6E,8E,10E,12E,14E)-15-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaenal |
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Traditional Name | (2E,4E,6E,8E,10E,12E,14E)-15-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaenal |
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CAS Registry Number | 79709-31-2 |
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SMILES | C\C(\C=C\C=O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C |
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InChI Identifier | InChI=1S/C27H36O2/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-26-24(4)19-25(29)20-27(26,5)6/h7-18,25,29H,19-20H2,1-6H3/b8-7+,13-9+,15-10+,17-16+,21-11+,22-12+,23-14+ |
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InChI Key | HQPQTQQUHPFUOA-JNOJMRGUSA-N |
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Chemical Taxonomy |
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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
- 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 | |
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Role | |
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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 IndicesUnderivatizedDerivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 3-Hydroxy-10'-apo-b,y-carotenal GC-MS (Non-derivatized) - 70eV, Positive | splash10-004i-1009000000-9ecf83e646d5fe1efd4a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Hydroxy-10'-apo-b,y-carotenal GC-MS (1 TMS) - 70eV, Positive | splash10-0002-6104900000-8c0a30ee23f38d21bcd4 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Hydroxy-10'-apo-b,y-carotenal GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Hydroxy-10'-apo-b,y-carotenal GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-10'-apo-b,y-carotenal 10V, Positive-QTOF | splash10-004l-0219000000-9c0d84576a58f25f3a32 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-10'-apo-b,y-carotenal 20V, Positive-QTOF | splash10-003i-3954000000-0ca3e9f5eaa0bf613c9d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-10'-apo-b,y-carotenal 40V, Positive-QTOF | splash10-0059-9867000000-4dfb9be65b13b71ce0f6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-10'-apo-b,y-carotenal 10V, Negative-QTOF | splash10-0006-0009000000-556ae78ec917f2292e29 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-10'-apo-b,y-carotenal 20V, Negative-QTOF | splash10-006x-0009000000-543471504caa5110115e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-10'-apo-b,y-carotenal 40V, Negative-QTOF | splash10-0007-4239000000-c30dc096a2c19c6d7383 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-10'-apo-b,y-carotenal 10V, Negative-QTOF | splash10-0002-0009000000-5d01424d64d86a92b426 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-10'-apo-b,y-carotenal 20V, Negative-QTOF | splash10-01ow-0109000000-231cd63302db39160576 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-10'-apo-b,y-carotenal 40V, Negative-QTOF | splash10-001j-1639000000-7ea6ef06ed51ebae8d62 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-10'-apo-b,y-carotenal 10V, Positive-QTOF | splash10-000f-0239000000-6c50c9d1cd24ab0560e5 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-10'-apo-b,y-carotenal 20V, Positive-QTOF | splash10-0005-1339000000-ae428930081c746ebcc6 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-10'-apo-b,y-carotenal 40V, Positive-QTOF | splash10-0002-2930000000-74dc53f773decc804300 | 2021-09-25 | Wishart Lab | View Spectrum |
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