Metabolomics Structure Database
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| MW REGNO: | 50132 |
| Common Name: | Butyryl-CoA |
| Systematic Name: | 3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(butanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate) |
| RefMet Name: | Butyryl-CoA |
| Synonyms: | 4:0-CoA; Butyryl-CoA; Butyryl-coa; Butyryl-coenzyme A; C4:0-CoA; Coenzyme A, S-butanoate; S-Butyryl-coenzym-A; S-butanoyl-CoA; S-butanoyl-coenzyme A; S-butyryl-CoA; S-butyryl-coenzyme A; butanoyl-CoA; butanoyl-coenzyme A [PubChem Synonyms] |
| Exact Mass: | |
| Formula: | C25H42N7O17P3S |
| InChIKey: | CRFNGMNYKDXRTN-CITAKDKDSA-N |
| LIPID MAPS Category: | Fatty Acyls [FA] |
| LIPID MAPS mainclass: | Fatty esters [FA07] |
| LIPID MAPS subclass: | Fatty acyl CoAs [FA0705] |
| MoNA MS spectra: | View MS spectra |
| SMILES: | CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@H](n2cnc3c(N)ncnc23)O1)O)OP(=O)(O)O)O |
| Studies: | Available studies (via RefMet name) |
Select appropriate tab below to view additional details:
External database links:
| PubChem CID: | 122283 |
| LIPID MAPS ID: | LMFA07050292 |
| CHEBI ID: | 15517 |
| HMDB ID: | HMDB0304279 |
| KEGG ID: | C00136 |
| Plant Metabolite Hub(Pmhub): | MS000000335 |
References
LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200 ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y
