RefMet Compound Details

MW structure	4428 (View MW Metabolite Database details)
RefMet name	Acetoacetyl-CoA
Alternative name	CoA 4:0;3oxo
Systematic name	Acetoacetyl-CoA
SMILES	CC(=O)CC(=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   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	CoA 4:1;O	View other entries in RefMet with this sum composition
Exact mass	851.136349 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C25H40N7O18P3S	View other entries in RefMet with this formula
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,44,4 5)(H2,26,29,30)(H2,39,40,41)/t14-,18-,19-,20+,24-/m1/s1
InChIKey	OJFDKHTZOUZBOS-CITAKDKDSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Fatty Acyls
Main Class	Fatty esters
Sub Class	Acyl CoAs
Pubchem CID	92153
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Acetoacetyl-CoA

Rxn ID	KEGG Reaction	Enzyme
R00410	Succinyl-CoA + Acetoacetate <=> Succinate + Acetoacetyl-CoA	succinyl-CoA:acetoacetate CoA-transferase
R01358	Acetoacetyl-CoA + H2O <=> Acetoacetate + CoA	acetoacetyl-CoA hydrolase
R01975	(S)-3-Hydroxybutanoyl-CoA + NAD+ <=> Acetoacetyl-CoA + NADH + H+	(S)-3-Hydroxybutanoyl-CoA:NAD+ oxidoreductase
R01359	Acetoacetyl-CoA + Acetate <=> Acetoacetate + Acetyl-CoA	acetoacetyl-CoA:acetate CoA-transferase
R00238	2 Acetyl-CoA <=> CoA + Acetoacetyl-CoA	acetyl-CoA:acetyl-CoA C-acetyltransferase
R01976	(S)-3-Hydroxybutanoyl-CoA + NADP+ <=> Acetoacetyl-CoA + NADPH + H+	(S)-3-Hydroxybutanoyl-CoA:NADP+ oxidoreductase
R01357	ATP + Acetoacetate + CoA <=> AMP + Diphosphate + Acetoacetyl-CoA	Acetoacetate:CoA ligase (AMP-forming)

Table of KEGG human pathways containing Acetoacetyl-CoA

Pathway ID	Human Pathway	# of reactions
hsa00650	Butanoate metabolism	5
hsa00280	Valine, leucine and isoleucine degradation	4
hsa01100	Metabolic pathways	3
hsa00072	Synthesis and degradation of ketone bodies	3
hsa00071	Fatty acid degradation	2
hsa00310	Lysine degradation	2
hsa00380	Tryptophan metabolism	2
hsa00900	Terpenoid backbone biosynthesis	2
hsa01212	Fatty acid metabolism	2
hsa01200	Carbon metabolism	1
hsa00620	Pyruvate metabolism	1
hsa00640	Propanoate metabolism	1
hsa00630	Glyoxylate and dicarboxylate metabolism	1