RefMet Compound Details

RefMet ID	RM0073686
MW structure	50043 (View MW Metabolite Database details)
RefMet name	Acetyl-CoA
Alternative name	CoA 2:0
Systematic name	3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(acetylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)
SMILES	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 2:0	View other entries in RefMet with this sum composition
Exact mass	809.125784 (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	C23H38N7O17P3S	View other entries in RefMet with this formula
InChI	InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16( 33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,2 7,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1
InChIKey	ZSLZBFCDCINBPY-ZSJPKINUSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Fatty Acyls
Main Class	Fatty esters
Sub Class	Acyl CoAs
Pubchem CID	444493
ChEBI ID	15351
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Acetyl-CoA

Rxn ID	KEGG Reaction	Enzyme
R00209	Pyruvate + CoA + NAD+ <=> Acetyl-CoA + CO2 + NADH + H+	pyruvate:NAD+ 2-oxidoreductase (CoA-acetylating)
R00212	Acetyl-CoA + Formate <=> CoA + Pyruvate	Acetyl-CoA:formate C-acetyltransferase
R00227	Acetyl-CoA + H2O <=> CoA + Acetate	Acetyl-CoA hydrolase
R00229	ATP + Acetate + CoA <=> ADP + Acetyl-CoA + Orthophosphate	acetate:CoA ligase (ADP-forming)
R00233	Malonyl-CoA <=> Acetyl-CoA + CO2	malonyl-CoA carboxy-lyase (acetyl-CoA-forming)
R00235	ATP + Acetate + CoA <=> AMP + Diphosphate + Acetyl-CoA	Acetate:CoA ligase (AMP-forming)
R00236	Acetyl adenylate + CoA <=> AMP + Acetyl-CoA	acetyl adenylate:CoA acetyltransferase
R00238	2 Acetyl-CoA <=> CoA + Acetoacetyl-CoA	acetyl-CoA:acetyl-CoA C-acetyltransferase
R00353	Malonyl-CoA + Pyruvate <=> Acetyl-CoA + Oxaloacetate	malonyl-CoA:pyruvate carboxytransferase
R00705	3-Oxopropanoate + CoA + NAD+ <=> Acetyl-CoA + CO2 + NADH + H+	3-Oxopropanoate:NAD+ oxidoreductase (decarboxylating, CoA-acetylating)
R00706	3-Oxopropanoate + CoA + NADP+ <=> Acetyl-CoA + CO2 + NADPH + H+	3-Oxopropanoate:NADP+ oxidoreductase (decarboxylating, CoA-acetylating)
R00742	ATP + Acetyl-CoA + HCO3- <=> ADP + Orthophosphate + Malonyl-CoA	acetyl-CoA:carbon-dioxide ligase (ADP-forming)
R00928	Acetyl-CoA + Propanoate <=> Acetate + Propanoyl-CoA	Acetyl-CoA:propanoate CoA-transferase
R01196	2 Reduced ferredoxin + Acetyl-CoA + CO2 + 2 H+ <=> 2 Oxidized ferredoxin + Pyruvate + CoA	pyruvate:ferredoxin 2-oxidoreductase (CoA-acetylating)
R01624	Acetyl-CoA + Acyl-carrier protein <=> CoA + Acetyl-[acyl-carrier protein]	acetyl-CoA:[acyl-carrier-protein] S-acetyltransferase
R10343	Succinyl-CoA + Acetate <=> Acetyl-CoA + Succinate	succinyl-CoA:acetate CoA-transferase
R10866	Pyruvate + CoA + Oxidized flavodoxin <=> Acetyl-CoA + CO2 + Reduced flavodoxin	pyruvate:flavodoxin 2-oxidoreductase (CoA-acetylating)

Table of KEGG human pathways containing Acetyl-CoA

Pathway ID	Human Pathway	# of reactions
hsa01100	Metabolic pathways	9
hsa01212	Fatty acid metabolism	9
hsa00062	Fatty acid elongation	7
hsa00071	Fatty acid degradation	7
hsa01200	Carbon metabolism	6
hsa00640	Propanoate metabolism	5
hsa00620	Pyruvate metabolism	5
hsa00410	beta-Alanine metabolism	3
hsa00630	Glyoxylate and dicarboxylate metabolism	3
hsa00061	Fatty acid biosynthesis	3
hsa00020	Citrate cycle (TCA cycle)	3
hsa00010	Glycolysis / Gluconeogenesis	2
hsa00072	Synthesis and degradation of ketone bodies	2
hsa00280	Valine, leucine and isoleucine degradation	2
hsa00562	Inositol phosphate metabolism	2
hsa00650	Butanoate metabolism	2
hsa00900	Terpenoid backbone biosynthesis	2
hsa00380	Tryptophan metabolism	1
hsa01210	2-Oxocarboxylic acid metabolism	1
hsa00310	Lysine degradation	1
hsa01230	Biosynthesis of amino acids	1