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acetoacetyl-CoA

Properties Image Occurences in reactions MNX_ID MNXM1364559 #reac in my sandbox 0 in MNXref (generic) 54 in models (compartimentalized) 34 formula C25H36N7O18P3S charge -4 mass 847.573 reference chebi:57286 InChIKey OJFDKHTZOUZBOS-CITAKDKDSA-J InChI InChI=1S/C25H40N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t14-,18-,19-,20+,24-/m1/s1 SMILES [CH3:1][C:13]([CH2:8][C:16](=[O:35])[S:54][CH2:7][CH2:6][N:27]=[C:15]([CH2:4][CH2:5][N:28]=[C:23]([C@@H:20]([C:25]([CH3:2])([CH3:3])[CH2:10][O:47][P:53]([OH:44])(=[O:45])[O:50][P:52]([OH:42])(=[O:43])[O:46][CH2:9][C@@H:14]1[C@@H:19]([O:49][P:51]([OH:39])([OH:40])=[O:41])[C@@H:18]([OH:36])[C@H:24]([n:32]2[cH:12][n:31][c:17]3[c:21]([NH2:26])[n:29][cH:11][n:30][c:22]32)[O:48]1)[OH:37])[OH:38])[OH:34])=[O:33]

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Similar chemical compounds in external resources

Identifier	Description
CHEBI:57286 chebi:57286	acetoacetyl-CoA 3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxobutanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate} acetoacetyl-CoA tetraanion acetoacetyl-CoA(4-) acetoacetyl-coenzyme A(4-)
sabiork.compound:28134 sabiorkM:28134	3-Ketobutanoyl-CoA
hmdb:HMDB0301412	3-oxobutanoyl-CoA 4-({[({[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-[(3-oxobutanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidate 4-({[({[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-[(3-oxobutanoyl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidate 4-({[({[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-[(3-oxobutanoyl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid acetoacetyl-coa {[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxobutanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
bigg.metabolite:aacoa biggM:aacoa envipath:...d3d04866d6c9 envipathM:...d3d04866d6c9	Acetoacetyl-CoA
seed.compound:cpd00279 seedM:cpd00279	Acetoacetyl-CoA 3-Acetoacetyl-CoA 3-acetoacetyl-CoA Acetoacetyl coenzyme A aacoa acetoacetyl-CoA acetoacetyl-S-CoA
hmdb:HMDB0001484	Acetoacetyl-CoA 3-Acetoacetyl-CoA Acetoacetyl CoA Acetoacetyl coenzyme A S-Acetoacetyl-CoA S-Acetoacetyl-coenzym a S-Acetoacetyl-coenzyme A acetoacetyl-coa {[(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-[(3-oxobutanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
sabiork.compound:2019 sabiorkM:2019 kegg.compound:C00332 keggC:C00332	Acetoacetyl-CoA 3-Acetoacetyl-CoA Acetoacetyl coenzyme A
vmhM:aacoa vmhmetabolite:aacoa	Acetoacetyl-CoA {[(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-[(3-oxobutanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosp
SLM:000000298 slm:000000298	acetoacetyl-CoA
reactome:R-ALL-191293 reactomeM:R-ALL-191293 reactome:R-ALL-73871 reactomeM:R-ALL-73871 CHEBI:15345 chebi:15345	acetoacetyl-CoA 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxobutanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate} 3-Acetoacetyl-CoA Acetoacetyl coenzyme A Acetoacetyl-CoA S-Acetoacetyl-coenzym A S-acetoacetyl-CoA S-acetoacetyl-coenzyme A acetoacetyl CoA
metacyc.compound:ACETOACETYL-COA metacycM:ACETOACETYL-COA	acetoacetyl-CoA 3-acetoacetyl-CoA acetoacetyl-S-CoA
hmdb:HMDB0011665 hmdb:HMDB01484 hmdb:HMDB11665 chebi:11756 chebi:13706 chebi:22173 chebi:2392 chebi:41333 biggM:M_aacoa keggC:M_C00332 seedM:M_cpd00279	secondary/obsolete/fantasy identifier