Record Information |
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Version | 1.0 |
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Creation date | 2015-05-07 20:46:18 UTC |
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Update date | 2019-11-26 03:22:02 UTC |
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Primary ID | FDB030999 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | methylacrylyl-CoA |
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Description | Methacrylyl-coenzyme a, also known as methylacrylyl-coa or 2-methylprop-2-enoyl-coa, is a member of the class of compounds known as acyl coas. Acyl coas are organic compounds containing a coenzyme A substructure linked to an acyl chain. Thus, methacrylyl-coenzyme a is considered to be a fatty ester lipid molecule. Methacrylyl-coenzyme a is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). Methacrylyl-coenzyme a can be found in a number of food items such as tea leaf willow, mexican groundcherry, new zealand spinach, and parsnip, which makes methacrylyl-coenzyme a a potential biomarker for the consumption of these food products. |
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CAS Number | 6008-91-9 |
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Structure | |
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Synonyms | Synonym | Source |
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2-Methylprop-2-enoyl-CoA | ChEBI | Methylacrylyl-CoA | ChEBI | S-Methacryloyl-CoA | ChEBI | S-Methacryloyl-coenzyme A | ChEBI | Methacrylyl-CoA | Kegg | coenzyme A, Methacrylyl | MeSH | Methacrylyl-coenzyme A | ChEBI | Methacryloyl-CoA | HMDB | Methacryloyl-coenzyme A | HMDB | Methacrylyl coenzyme A | HMDB | Methylacrylyl-coenzyme A | HMDB |
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Predicted Properties | |
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Chemical Formula | C25H40N7O17P3S |
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IUPAC name | {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2-methylprop-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/C25H40N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-12,14,17-19,23,34-35H,1,5-10H2,2-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,17-,18-,19+,23-/m1/s1 |
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InChI Key | NPALUEYCDZWBOV-NDZSKPAWSA-N |
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Isomeric SMILES | CC(=C)C(=O)SCCNC(=O)CCNC(=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=C1N=CN=C2N |
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Average Molecular Weight | 835.608 |
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Monoisotopic Molecular Weight | 835.141423115 |
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Classification |
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Description | Belongs to the class of organic compounds known as organic pyrophosphates. These are organic compounds containing the pyrophosphate oxoanion, with the structure OP([O-])(=O)OP(O)([O-])=O. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organic oxoanionic compounds |
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Sub Class | Organic pyrophosphates |
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Direct Parent | Organic pyrophosphates |
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Alternative Parents | |
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Substituents | - Organic pyrophosphate
- Monoalkyl phosphate
- Alkyl phosphate
- Phosphoric acid ester
- Organic phosphoric acid derivative
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Ontology | No ontology term |
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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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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 | Not Available |
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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 | splash10-00ku-1931000110-3ec874f422a6e3deb972 | 2017-07-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000l-0911000000-741f1218f925e5ac21ed | 2017-07-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000l-1910000000-02b32ee7376cf877ba6a | 2017-07-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-4930131050-e2a07b8d447657cef398 | 2017-07-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-2910100000-9d1df21ddd9d65299e9a | 2017-07-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-057i-6900100000-8cd28b7e4a514a851a94 | 2017-07-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0000000090-7a85e57d7573f7a9c2c7 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0ue9-5900202230-1ae694cce25cc8dee287 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004r-9103405700-c2168cafeef4233b13a7 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0000000090-0cd9abe4da4775563e23 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-2900004340-1e701457f28649ac845e | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004i-1039000000-48c4ff5bfb8bde96815f | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | Not Available |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | Not Available |
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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 | Not Available |
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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 | Not Available |
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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 | Not Available |
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Pathways | 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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