Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2013-05-17 00:59:43 UTC |
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Update Date | 2022-03-07 03:17:44 UTC |
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HMDB ID | HMDB0060399 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 5-Methyl-3-oxo-4-hexenoyl-CoA |
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Description | 5-Methyl-3-oxo-4-hexenoyl-CoA belongs to the class of organic compounds known as pyrimidine ribonucleoside monophosphates. These are pyrimidine ribobucleotides with monophosphate group linked to the ribose moiety. 5-Methyl-3-oxo-4-hexenoyl-CoA is a strong basic compound (based on its pKa). These are organic compounds contaning a coenzyme A substructure linked to another moeity through an ester bond. |
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Structure | CC(C)=CC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12 InChI=1S/C28H44N7O18P3S/c1-15(2)9-16(36)10-19(38)57-8-7-30-18(37)5-6-31-26(41)23(40)28(3,4)12-50-56(47,48)53-55(45,46)49-11-17-22(52-54(42,43)44)21(39)27(51-17)35-14-34-20-24(29)32-13-33-25(20)35/h9,13-14,17,21-23,27,39-40H,5-8,10-12H2,1-4H3,(H,30,37)(H,31,41)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t17-,21-,22-,23+,27-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C28H44N7O18P3S |
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Average Molecular Weight | 891.671 |
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Monoisotopic Molecular Weight | 891.167637865 |
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IUPAC Name | (2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(5-methyl-3-oxohex-4-enoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid |
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Traditional Name | (2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-[2-({2-[(5-methyl-3-oxohex-4-enoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(C)=CC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12 |
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InChI Identifier | InChI=1S/C28H44N7O18P3S/c1-15(2)9-16(36)10-19(38)57-8-7-30-18(37)5-6-31-26(41)23(40)28(3,4)12-50-56(47,48)53-55(45,46)49-11-17-22(52-54(42,43)44)21(39)27(51-17)35-14-34-20-24(29)32-13-33-25(20)35/h9,13-14,17,21-23,27,39-40H,5-8,10-12H2,1-4H3,(H,30,37)(H,31,41)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t17-,21-,22-,23+,27-/m1/s1 |
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InChI Key | ZFKZVSUJTDSJEY-SVHODSNWSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as pyrimidine ribonucleoside monophosphates. These are pyrimidine ribobucleotides with monophosphate group linked to the ribose moiety. |
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Kingdom | Organic compounds |
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Super Class | Nucleosides, nucleotides, and analogues |
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Class | Pyrimidine nucleotides |
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Sub Class | Pyrimidine ribonucleotides |
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Direct Parent | Pyrimidine ribonucleoside monophosphates |
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Alternative Parents | |
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Substituents | - Pyrimidine ribonucleoside monophosphate
- Pentose phosphate
- Pentose-5-phosphate
- Glycosyl compound
- N-glycosyl compound
- Monosaccharide phosphate
- Pentose monosaccharide
- Halopyrimidine
- Pyrimidone
- Monoalkyl phosphate
- Alkyl phosphate
- Aryl fluoride
- Pyrimidine
- Aryl halide
- Phosphoric acid ester
- Hydropyrimidine
- Monosaccharide
- Organic phosphoric acid derivative
- Vinylogous amide
- Tetrahydrofuran
- Heteroaromatic compound
- Urea
- Secondary alcohol
- 1,2-diol
- Lactam
- Azacycle
- Organoheterocyclic compound
- Oxacycle
- Organopnictogen compound
- Organooxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organic oxygen compound
- Organic nitrogen compound
- Alcohol
- Organonitrogen compound
- Organohalogen compound
- Organofluoride
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | |
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Ontology |
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Not Available | 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 IndicesUnderivatized |
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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 - 5-Methyl-3-oxo-4-hexenoyl-CoA 10V, Positive-QTOF | splash10-0079-2981000220-d598b89c0cdbd7c89c66 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Methyl-3-oxo-4-hexenoyl-CoA 20V, Positive-QTOF | splash10-000i-1972000000-2cf5d30b326165b6e29c | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Methyl-3-oxo-4-hexenoyl-CoA 40V, Positive-QTOF | splash10-000i-2940000000-cb0f58122cb2fbdc3c8e | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Methyl-3-oxo-4-hexenoyl-CoA 10V, Negative-QTOF | splash10-00am-4910031350-44f75768bb5d6f6541cc | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Methyl-3-oxo-4-hexenoyl-CoA 20V, Negative-QTOF | splash10-001i-4900110010-a447720975d0c02d8e15 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Methyl-3-oxo-4-hexenoyl-CoA 40V, Negative-QTOF | splash10-057i-4900000000-752980c7dadc1cfcd1e0 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Methyl-3-oxo-4-hexenoyl-CoA 10V, Positive-QTOF | splash10-0006-0000000290-2e877744d8b00a89f5fa | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Methyl-3-oxo-4-hexenoyl-CoA 20V, Positive-QTOF | splash10-0536-3100001390-41e4f9e82dc1c11c34dd | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Methyl-3-oxo-4-hexenoyl-CoA 40V, Positive-QTOF | splash10-000i-0029000000-978028a7bcf4a1a1c93b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Methyl-3-oxo-4-hexenoyl-CoA 10V, Negative-QTOF | splash10-0006-0000000090-0226b04a3dc5bff51fbd | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Methyl-3-oxo-4-hexenoyl-CoA 20V, Negative-QTOF | splash10-00dl-9300104780-1d9bd595d5eba8c2adf4 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Methyl-3-oxo-4-hexenoyl-CoA 40V, Negative-QTOF | splash10-002f-9301310400-2154d60d8217d68d6595 | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
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