RefMet Compound Details

MW structure50043 (View MW Metabolite Database details)
RefMet nameAcetyl-CoA
Alternative nameCoA 2:0
Systematic name3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(acetylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)
SMILESCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1OP(O)(O)=O)[n]1c[n]c
2c(N)[n]c[n]c12
Exact mass809.125784 (neutral)
Calculate m/z:   
View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC23H38N7O17P3SView other entries in RefMet with this formula
InChIInChI=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
InChIKeyZSLZBFCDCINBPY-ZSJPKINUSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassFatty Acyls
Main ClassFatty esters
Sub ClassAcyl CoAs
Pubchem CID444493
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
Human quantitationView measurements in targeted assays on human samples

Table of KEGG reactions in human pathways involving Acetyl-CoA

Rxn IDKEGG ReactionEnzyme
R00209 Pyruvate + CoA + NAD+ <=> Acetyl-CoA + CO2 + NADH + H+pyruvate:NAD+ 2-oxidoreductase (CoA-acetylating)
R00705 3-Oxopropanoate + CoA + NAD+ <=> Acetyl-CoA + CO2 + NADH + H+3-Oxopropanoate:NAD+ oxidoreductase (decarboxylating, CoA-acetylating)
R00742 ATP + Acetyl-CoA + HCO3- <=> ADP + Orthophosphate + Malonyl-CoAacetyl-CoA:carbon-dioxide ligase (ADP-forming)
R00229 ATP + Acetate + CoA <=> ADP + Acetyl-CoA + Orthophosphateacetate:CoA ligase (ADP-forming)
R10866 Pyruvate + CoA + Oxidized flavodoxin <=> Acetyl-CoA + CO2 + Reduced flavodoxinpyruvate:flavodoxin 2-oxidoreductase (CoA-acetylating)
R00706 3-Oxopropanoate + CoA + NADP+ <=> Acetyl-CoA + CO2 + NADPH + H+3-Oxopropanoate:NADP+ oxidoreductase (decarboxylating, CoA-acetylating)
R00233 Malonyl-CoA <=> Acetyl-CoA + CO2malonyl-CoA carboxy-lyase (acetyl-CoA-forming)
R00238 2 Acetyl-CoA <=> CoA + Acetoacetyl-CoAacetyl-CoA:acetyl-CoA C-acetyltransferase
R01624 Acetyl-CoA + Acyl-carrier protein <=> CoA + Acetyl-[acyl-carrier protein]acetyl-CoA:[acyl-carrier-protein] S-acetyltransferase
R10343 Succinyl-CoA + Acetate <=> Acetyl-CoA + Succinatesuccinyl-CoA:acetate CoA-transferase
R01196 2 Reduced ferredoxin + Acetyl-CoA + CO2 + 2 H+ <=> 2 Oxidized ferredoxin + Pyruvate + CoApyruvate:ferredoxin 2-oxidoreductase (CoA-acetylating)
R00353 Malonyl-CoA + Pyruvate <=> Acetyl-CoA + Oxaloacetatemalonyl-CoA:pyruvate carboxytransferase
R00227 Acetyl-CoA + H2O <=> CoA + AcetateAcetyl-CoA hydrolase
R00236 Acetyl adenylate + CoA <=> AMP + Acetyl-CoAacetyl adenylate:CoA acetyltransferase
R00928 Acetyl-CoA + Propanoate <=> Acetate + Propanoyl-CoAAcetyl-CoA:propanoate CoA-transferase
R00212 Acetyl-CoA + Formate <=> CoA + PyruvateAcetyl-CoA:formate C-acetyltransferase
R00235 ATP + Acetate + CoA <=> AMP + Diphosphate + Acetyl-CoAAcetate:CoA ligase (AMP-forming)

Table of KEGG human pathways containing Acetyl-CoA

Pathway IDHuman Pathway# of reactions
hsa01212 Fatty acid metabolism 9
hsa00071 Fatty acid degradation 7
hsa00062 Fatty acid elongation 6
hsa00620 Pyruvate metabolism 4
hsa00630 Glyoxylate and dicarboxylate metabolism 3
hsa00640 Propanoate metabolism 3
hsa01200 Carbon metabolism 3
hsa00280 Valine, leucine and isoleucine degradation 2
hsa00900 Terpenoid backbone biosynthesis 2
hsa00072 Synthesis and degradation of ketone bodies 2
hsa00650 Butanoate metabolism 2
hsa00020 Citrate cycle (TCA cycle) 2
hsa00061 Fatty acid biosynthesis 2
hsa01230 Biosynthesis of amino acids 1
hsa00310 Lysine degradation 1
hsa00380 Tryptophan metabolism 1
hsa00410 beta-Alanine metabolism 1
hsa01210 2-Oxocarboxylic acid metabolism 1
hsa00010 Glycolysis / Gluconeogenesis 1
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