3-dehydrocarnityl CoA(3-) (PAMDB100013)
| Record Information | |||||
|---|---|---|---|---|---|
| Version | 1.0 | ||||
| Update Date | 1/22/2018 11:54:54 AM | ||||
| Metabolite ID | PAMDB100013 | ||||
| Identification | |||||
| Name: | 3-dehydrocarnityl CoA(3-) | ||||
| Description: | A triply charged acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-dehydrocarnityl CoA; major species at pH 7.3. | ||||
| Structure |
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| Synonyms: |
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| Chemical Formula: | C28H44N8O18P3S | ||||
| Average Molecular Weight: | 905.68 | ||||
| Monoisotopic Molecular Weight: | 905.171 | ||||
| InChI Key: | QNOIWONXQXNHSB-SVHODSNWSA-K | ||||
| InChI: | InChI=1S/C28H47N8O18P3S/c1-28(2,23(41)26(42)31-7-6-18(38)30-8-9-58-19(39)10-16(37)11-36(3,4)5)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(40)27(52-17)35-15-34-20-24(29)32-14-33-25(20)35/h14-15,17,21-23,27,40-41H,6-13H2,1-5H3,(H7-,29,30,31,32,33,38,42,43,44,45,46,47,48,49)/p-3/t17-,21-,22-,23+,27-/m1/s1 | ||||
| CAS number: | Not Available | ||||
| IUPAC Name: | [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-[3-oxo-4-(trimethylazaniumyl)butanoyl]sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate | ||||
| Traditional IUPAC Name: | Not Available | ||||
| SMILES: | CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)C[N+](C)(C)C)O | ||||
| Chemical Taxonomy | |||||
| Taxonomy Description | Not Available | ||||
| Kingdom | Not Available | ||||
| Super Class | Not Available | ||||
| Class | Not Available | ||||
| Sub Class | Not Available | ||||
| Direct Parent | Not Available | ||||
| Alternative Parents | Not Available | ||||
| Substituents | Not Available | ||||
| Molecular Framework | Not Available | ||||
| External Descriptors | Not Available | ||||
| Physical Properties | |||||
| State: | Not Available | ||||
| Charge: | -3 | ||||
| Melting point: | Not Available | ||||
| Experimental Properties: | Not Available | ||||
| Predicted Properties | Not Available | ||||
| Biological Properties | |||||
| Cellular Locations: | Not Available | ||||
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| Spectra | |||||
| Spectra: | Not Available | ||||
| References | |||||
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| Synthesis Reference: | Not Available | ||||
| Material Safety Data Sheet (MSDS) | Not Available | ||||
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