Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-24 08:26:55 UTC |
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Update Date | 2021-09-24 08:26:55 UTC |
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HMDB ID | HMDB0304262 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | all-trans-3,4-didehydrolycopene |
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Description | All-trans-3,4-didehydrolycopene is a member of the class of compounds known as carotenes. Carotenes are a type of unsaturated hydrocarbons containing eight consecutive isoprene units. They are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Thus, all-trans-3,4-didehydrolycopene is considered to be an isoprenoid lipid molecule. All-trans-3,4-didehydrolycopene can be found in a number of food items such as kale, giant butterbur, citrus, and ginkgo nuts, which makes all-trans-3,4-didehydrolycopene a potential biomarker for the consumption of these food products. |
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Structure | [H]\C(C=C(C)C)=C(\[H])/C(/C)=C(\[H])/C(/[H])=C(\[H])/C(/C)=C(\[H])/C(/[H])=C(\[H])/C(/C)=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)CCC=C(C)C InChI=1S/C40H54/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-13,15-23,25-32H,14,24H2,1-10H3/b12-11+,23-13+,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ |
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Synonyms | Value | Source |
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(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-Octamethyldotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,30-tetradecaene | ChEBI | (all-e)-3,4-Didehydrolycopene | ChEBI | 3,4-Dehydrolycopene | ChEBI | 3,4-Didehydrolycopene | ChEBI |
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Chemical Formula | C40H54 |
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Average Molecular Weight | 534.872 |
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Monoisotopic Molecular Weight | 534.422551739 |
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IUPAC Name | (4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,30-tetradecaene |
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Traditional Name | 3,4-didehydrolycopene |
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CAS Registry Number | Not Available |
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SMILES | [H]\C(C=C(C)C)=C(\[H])/C(/C)=C(\[H])/C(/[H])=C(\[H])/C(/C)=C(\[H])/C(/[H])=C(\[H])/C(/C)=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)CCC=C(C)C |
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InChI Identifier | InChI=1S/C40H54/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-13,15-23,25-32H,14,24H2,1-10H3/b12-11+,23-13+,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ |
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InChI Key | OCMSUPSDVXKDFY-FQMRBFJQSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as carotenes. These are a type of unsaturated hydrocarbons containing eight consecutive isoprene units. They are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. |
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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 | Tetraterpenoids |
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Direct Parent | Carotenes |
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Alternative Parents | |
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Substituents | - Carotene
- Branched unsaturated hydrocarbon
- Unsaturated aliphatic hydrocarbon
- Unsaturated hydrocarbon
- Olefin
- Acyclic olefin
- Hydrocarbon
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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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 - all-trans-3,4-didehydrolycopene 10V, Positive-QTOF | splash10-000i-1423490000-4c6435d94646e6d96544 | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - all-trans-3,4-didehydrolycopene 20V, Positive-QTOF | splash10-0002-3639500000-6b2667781dba2de14bcf | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - all-trans-3,4-didehydrolycopene 40V, Positive-QTOF | splash10-0a4r-5449400000-6e7110a7b27f952a5219 | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - all-trans-3,4-didehydrolycopene 10V, Negative-QTOF | splash10-001i-0000090000-8971846e5b6568ef72d7 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - all-trans-3,4-didehydrolycopene 20V, Negative-QTOF | splash10-001i-0000090000-68c5ab5bd209c08bd8ff | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - all-trans-3,4-didehydrolycopene 40V, Negative-QTOF | splash10-014i-2957570000-4a8639ce020f26d5fa47 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - all-trans-3,4-didehydrolycopene 10V, Negative-QTOF | splash10-001i-0000090000-77f114a4222b4a0afee0 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - all-trans-3,4-didehydrolycopene 20V, Negative-QTOF | splash10-0fsr-0936580000-12116819ad56bb24e7c5 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - all-trans-3,4-didehydrolycopene 40V, Negative-QTOF | splash10-01c4-0904520000-12426f65a5d207a29bfd | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - all-trans-3,4-didehydrolycopene 10V, Positive-QTOF | splash10-00ku-0213940000-18be79fd846d97e63fea | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - all-trans-3,4-didehydrolycopene 20V, Positive-QTOF | splash10-0006-3110900000-4817c3d8c7c7892ae675 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - all-trans-3,4-didehydrolycopene 40V, Positive-QTOF | splash10-00dj-3783910000-64629f8cb49ee28925aa | 2021-10-21 | Wishart Lab | View Spectrum |
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