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acetoacetyl-CoA

Properties

Image

Occurences in reactions

MNX_ID

MNXM1103802

	#reac
in my sandbox	0
in MNXref (generic)	48
in models (compartimentalized)	32

formula

C₂₅H₃₆N₇O₁₈P₃S

charge

-4

mass

847.10723

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

CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]

Parent-child relations graph

Deprecated MNXref IDs graph

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
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
lipidmaps:LMFA07050030 lipidmapsM:LMFA07050030	Acetoacetyl-CoA Acetoacetyl-CoA CoA 4:1 O
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