Record Information |
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Version | 1.0 |
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Creation date | 2011-09-21 00:20:07 UTC |
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Update date | 2024-11-29 22:27:42 UTC |
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Primary ID | FDB022819 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Tiglyl-CoA |
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Description | Tiglyl-CoA, also known as tigloyl-CoA or tiglyl-coenzyme A, belongs to the class of organic compounds known as ortho cresols. These are organic compounds containing an ortho-cresol moiety, which consists of a benzene bearing one hydroxyl group at ring positions 1 and 2, respectively. Tiglyl-CoA is a strong basic compound (based on its pKa). Tiglyl-CoA exists in all living organisms, ranging from bacteria to humans. In humans, tiglyl-CoA is involved in the metabolic disorder called the 2-methyl-3-hydroxybutyryl-coa dehydrogenase deficiency pathway. |
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CAS Number | Not Available |
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Structure | |
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Synonyms | Synonym | Source |
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(e)-2-Methylcrotonoyl-CoA | HMDB | (e)-2-Methylcrotonoyl-coenzyme A | HMDB | 2-Methylbut-2-enoyl-CoA | HMDB | 2-Methylbut-2-enoyl-coenzyme A | HMDB | 2-Methylcrotanoyl-CoA | HMDB | 2-Methylcrotanoyl-coenzyme A | HMDB | 2-Methylcrotonoyl-CoA | HMDB | 2-Methylcrotonoyl-coenzyme A | HMDB | 2-Methylcrotonyl-CoA | HMDB | 2-Methylcrotonyl-coenzyme A | HMDB | Methylcrotonoyl-CoA | HMDB | Methylcrotonoyl-coenzyme A | HMDB | Methylcrotonyl-CoA | HMDB | Methylcrotonyl-coenzyme A | HMDB | Tigloyl-CoA | HMDB | Tigloyl-coenzyme A | HMDB | Tiglyl-coenzyme A | HMDB | trans-2-Methylbut-2-enoyl-CoA | HMDB | trans-2-Methylbut-2-enoyl-coenzyme A | HMDB | (E)-2-Methylcrotonoyl-CoA | hmdb | (E)-2-Methylcrotonoyl-Coenzyme A | hmdb | 2-methylbut-2-enoyl-CoA | hmdb | 2-methylbut-2-enoyl-Coenzyme A | hmdb | 2-Methylcrotanoyl-Coenzyme A | hmdb | 2-methylcrotonoyl-CoA | hmdb | 2-methylcrotonoyl-Coenzyme A | hmdb | 2-methylcrotonyl-CoA | hmdb | 2-methylcrotonyl-Coenzyme A | hmdb | methylcrotonoyl-CoA | hmdb | methylcrotonoyl-Coenzyme A | hmdb | methylcrotonyl-CoA | hmdb | methylcrotonyl-Coenzyme A | hmdb | tigloyl-CoA | hmdb | tigloyl-Coenzyme A | hmdb | tiglyl-CoA | hmdb | trans-2-methylbut-2-enoyl-CoA | hmdb | trans-2-methylbut-2-enoyl-Coenzyme A | hmdb |
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Predicted Properties | |
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Chemical Formula | C26H42N7O17P3S |
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IUPAC name | {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[3-hydroxy-2,2-dimethyl-3-({2-[(2-{[(2E)-2-methylbut-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid |
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InChI Identifier | InChI=1S/C26H42N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h5,12-13,15,18-20,24,35-36H,6-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/b14-5+/t15-,18-,19-,20?,24-/m1/s1 |
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InChI Key | PMWATMXOQQZNBX-APMDNKNFSA-N |
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Isomeric SMILES | C\C=C(/C)C(=O)SCCNC(=O)CCNC(=O)C(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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Average Molecular Weight | 849.635 |
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Monoisotopic Molecular Weight | 849.157073179 |
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Classification |
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Description | Belongs to the class of organic compounds known as ortho cresols. These are organic compounds containing an ortho-cresol moiety, which consists of a benzene bearing one hydroxyl group at ring positions 1 and 2, respectively. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenols |
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Sub Class | Cresols |
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Direct Parent | Ortho cresols |
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Alternative Parents | |
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Substituents | - O-cresol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Toluene
- Monocyclic benzene moiety
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | |
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Ontology |
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Disposition | Route of exposure: Source: Biological location: |
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Process | Naturally occurring process: |
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Role | Biological role: Industrial application: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Solid | |
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Physical Description | Not Available | |
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Mass Composition | Not Available | |
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Melting Point | Not Available | |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-1912000120-81b21095705a1243f37e | 2015-09-15 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-1912000000-62328cd733089510fd34 | 2015-09-15 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-2911000000-95f748a6c71560aeb958 | 2015-09-15 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-003r-9830140640-81896860f616d5db847b | 2015-09-15 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-003r-5910010010-e384bb18aba2816a9a63 | 2015-09-15 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-057i-6900100000-a10b6138b97c5a8d8893 | 2015-09-15 | View Spectrum |
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NMR | Type | Description | | View |
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1D NMR | 13C NMR Spectrum (1D, 100 MHz, H2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, H2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, H2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, H2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, H2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, H2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, H2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, H2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, H2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, H2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | | Spectrum |
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External Links |
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ChemSpider ID | 4444187 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C03345 |
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Pubchem Compound ID | 5280564 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 15478 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB02054 |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | 41674 |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Tiglyl-CoA |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Name | Gene Name | UniProt ID |
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Enoyl-CoA hydratase, mitochondrial | ECHS1 | P30084 |
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Pathways | Name | SMPDB Link | KEGG Link |
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Valine, Leucine and Isoleucine Degradation | SMP00032 | map00280 | Metabolism and Physiological Effects of Tiglylglycine | SMP0126840 | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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