Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 22:01:39 UTC |
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Update Date | 2022-03-07 02:55:05 UTC |
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HMDB ID | HMDB0036848 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (9E)-Valenciaxanthin |
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Description | (9E)-Valenciaxanthin 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 (9E)-Valenciaxanthin. |
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Structure | C\C(CCCO)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C\C12OC1(C)CC(O)CC2(C)C InChI=1S/C27H40O3/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-27-25(4,5)19-24(29)20-26(27,6)30-27/h7-9,11-14,16-17,24,28-29H,10,15,18-20H2,1-6H3/b8-7+,13-9+,17-16-,21-11+,22-12+,23-14+ |
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Synonyms | Not Available |
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Chemical Formula | C27H40O3 |
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Average Molecular Weight | 412.6047 |
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Monoisotopic Molecular Weight | 412.297745146 |
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IUPAC Name | 6-[(1Z,3E,5E,7E,9E,11E)-15-hydroxy-3,7,12-trimethylpentadeca-1,3,5,7,9,11-hexaen-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol |
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Traditional Name | 6-[(1Z,3E,5E,7E,9E,11E)-15-hydroxy-3,7,12-trimethylpentadeca-1,3,5,7,9,11-hexaen-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol |
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CAS Registry Number | Not Available |
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SMILES | C\C(CCCO)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C\C12OC1(C)CC(O)CC2(C)C |
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InChI Identifier | InChI=1S/C27H40O3/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-27-25(4,5)19-24(29)20-26(27,6)30-27/h7-9,11-14,16-17,24,28-29H,10,15,18-20H2,1-6H3/b8-7+,13-9+,17-16-,21-11+,22-12+,23-14+ |
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InChI Key | FTNZYJHYERPLRL-XKZZBTAKSA-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
- Long chain fatty alcohol
- Fatty alcohol
- Oxepane
- Fatty acyl
- Cyclic alcohol
- Secondary alcohol
- Dialkyl ether
- Oxirane
- Ether
- Oxacycle
- Organoheterocyclic compound
- Organic oxygen compound
- Hydrocarbon derivative
- Alcohol
- Organooxygen compound
- Primary alcohol
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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(9E)-Valenciaxanthin,1TMS,isomer #1 | CC(/C=C\C12OC1(C)CC(O)CC2(C)C)=C\C=C\C(C)=C\C=C\C=C(/C)CCCO[Si](C)(C)C | 3433.7 | Semi standard non polar | 33892256 | (9E)-Valenciaxanthin,1TMS,isomer #2 | CC(/C=C\C12OC1(C)CC(O[Si](C)(C)C)CC2(C)C)=C\C=C\C(C)=C\C=C\C=C(/C)CCCO | 3395.3 | Semi standard non polar | 33892256 | (9E)-Valenciaxanthin,2TMS,isomer #1 | CC(/C=C\C12OC1(C)CC(O[Si](C)(C)C)CC2(C)C)=C\C=C\C(C)=C\C=C\C=C(/C)CCCO[Si](C)(C)C | 3396.7 | Semi standard non polar | 33892256 | (9E)-Valenciaxanthin,1TBDMS,isomer #1 | CC(/C=C\C12OC1(C)CC(O)CC2(C)C)=C\C=C\C(C)=C\C=C\C=C(/C)CCCO[Si](C)(C)C(C)(C)C | 3651.9 | Semi standard non polar | 33892256 | (9E)-Valenciaxanthin,1TBDMS,isomer #2 | CC(/C=C\C12OC1(C)CC(O[Si](C)(C)C(C)(C)C)CC2(C)C)=C\C=C\C(C)=C\C=C\C=C(/C)CCCO | 3620.1 | Semi standard non polar | 33892256 | (9E)-Valenciaxanthin,2TBDMS,isomer #1 | CC(/C=C\C12OC1(C)CC(O[Si](C)(C)C(C)(C)C)CC2(C)C)=C\C=C\C(C)=C\C=C\C=C(/C)CCCO[Si](C)(C)C(C)(C)C | 3868.2 | Semi standard non polar | 33892256 |
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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 - (9E)-Valenciaxanthin GC-MS (Non-derivatized) - 70eV, Positive | splash10-000j-6009000000-8167242f84a56b1af253 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (9E)-Valenciaxanthin GC-MS (2 TMS) - 70eV, Positive | splash10-054o-3901650000-e7ba859cb6796e59b0fa | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (9E)-Valenciaxanthin 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 - (9E)-Valenciaxanthin 10V, Positive-QTOF | splash10-0002-0249200000-ff6d47c19ec2464d0fce | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (9E)-Valenciaxanthin 20V, Positive-QTOF | splash10-00os-5955000000-6c9f9c663113a4bb2bbf | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (9E)-Valenciaxanthin 40V, Positive-QTOF | splash10-0670-9710000000-700fe7bd61f821ed3231 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (9E)-Valenciaxanthin 10V, Negative-QTOF | splash10-03di-0005900000-1043e4d31e71fec82803 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (9E)-Valenciaxanthin 20V, Negative-QTOF | splash10-03dl-0109400000-32c6fe38ed89e6a13888 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (9E)-Valenciaxanthin 40V, Negative-QTOF | splash10-00kk-4509000000-6d806a4b107d14fbb169 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (9E)-Valenciaxanthin 10V, Positive-QTOF | splash10-0002-1119100000-e4ef7ff655de0f010f21 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (9E)-Valenciaxanthin 20V, Positive-QTOF | splash10-01ot-2559300000-96507fc27b1e83d336d3 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (9E)-Valenciaxanthin 40V, Positive-QTOF | splash10-0aou-5911000000-25248087eb0ae391455d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (9E)-Valenciaxanthin 10V, Negative-QTOF | splash10-03di-0003900000-13b08e95aed2a02a09f0 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (9E)-Valenciaxanthin 20V, Negative-QTOF | splash10-03di-0208900000-76f959e4f05188188307 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (9E)-Valenciaxanthin 40V, Negative-QTOF | splash10-0fr2-0119000000-2675c34aa1d9e8d13b1b | 2021-09-23 | Wishart Lab | View Spectrum |
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