RefMet Compound Details

MW structure50150 (View MW Metabolite Database details)
RefMet namePropionyl-CoA
Alternative nameCoA 3:0
Systematic name3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(propanoylsulfanyl)ethyl]amino}propyl)amino]butyl} dihydrogen diphosphate)
SMILESCCC(=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 CompositionCoA 3:0 View other entries in RefMet with this sum composition
Exact mass823.141434 (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
FormulaC24H40N7O17P3SView other entries in RefMet with this formula
InChIInChI=1S/C24H40N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)
17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,4-10H2,1-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,
28,29)(H2,37,38,39)/t13-,17-,18-,19+,23-/m1/s1
InChIKeyQAQREVBBADEHPA-IEXPHMLFSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassFatty Acyls
Main ClassFatty esters
Sub ClassAcyl CoAs
Pubchem CID92753
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Propionyl-CoA

Rxn IDKEGG ReactionEnzyme
R00919 Propanoyl-CoA + NADP+ <=> Propenoyl-CoA + NADPH + H+propanoyl-CoA:NADP+ 2-oxidoreductase
R00920 ATP + Propanoate + CoA <=> ADP + Orthophosphate + Propanoyl-CoApropanoate:CoA ligase (ADP-forming)
R00922 2-Methyl-3-oxopropanoate + CoA + NAD+ <=> Propanoyl-CoA + CO2 + NADH + H+2-Methyl-3-oxopropanoate:NAD+ oxidoreductase (CoA-propanoylating)
R00923 (S)-Methylmalonyl-CoA <=> Propanoyl-CoA + CO2(S)-methylmalonyl-CoA carboxy-lyase (propanoyl-CoA-forming)
R00925 ATP + Propanoate + CoA <=> AMP + Diphosphate + Propanoyl-CoAPropanoate:CoA ligase (AMP-forming)
R00926 Propionyladenylate + CoA <=> AMP + Propanoyl-CoAPropionyladenylate:CoA propionyltransferase
R00927 Propanoyl-CoA + Acetyl-CoA <=> CoA + 2-Methylacetoacetyl-CoAacetyl-CoA:propanoyl-CoA 2-C-acetyltransferase
R00928 Acetyl-CoA + Propanoate <=> Acetate + Propanoyl-CoAAcetyl-CoA:propanoate CoA-transferase
R00930 (S)-Methylmalonyl-CoA + Pyruvate <=> Propanoyl-CoA + Oxaloacetate(S)-2-Methyl-3-oxopropanoyl-CoA:pyruvate carboxyltransferase
R00935 (S)-Methylmalonate semialdehyde + CoA + NAD+ <=> Propanoyl-CoA + CO2 + NADH + H+(S)-Methylmalonate semialdehyde:NAD+ oxidoreductase (CoA-propanoylating)
R01859 ATP + Propanoyl-CoA + HCO3- <=> ADP + Orthophosphate + (S)-Methylmalonyl-CoApropanoyl-CoA:carbon-dioxide ligase (ADP-forming)
R04432 Electron-transferring flavoprotein + Propanoyl-CoA <=> Reduced electron-transferring flavoprotein + Propenoyl-CoApropanoyl-CoA:electron-transfer flavoprotein 2,3-oxidoreductase
R10161 Propanoyl-CoA + NAD+ <=> Propenoyl-CoA + NADH + H+propanoyl-CoA:NAD+ oxidoreductase
R10998 Propanoyl-CoA + Enzyme N6-(dihydrolipoyl)lysine <=> CoA + Enzyme N6-(S-propyldihydrolipoyl)lysinepropanoyl-CoA:enzyme N6-(dihydrolipoyl)lysine S-propanoyltransferase
R12356 Propanoyl-CoA + Oxygen <=> Propenoyl-CoA + Hydrogen peroxidepropanoyl-CoA:oxygen 2-oxidoreductase

Table of KEGG human pathways containing Propionyl-CoA

Pathway IDHuman Pathway# of reactions
hsa00640 Propanoate metabolism 7
hsa01100 Metabolic pathways 6
hsa00280 Valine, leucine and isoleucine degradation 3
hsa00410 beta-Alanine metabolism 2
hsa00630 Glyoxylate and dicarboxylate metabolism 1
hsa01200 Carbon metabolism 1
  logo