RefMet Compound Details

MW structure	50150 (View MW Metabolite Database details)
RefMet name	Propionyl-CoA
Alternative name	CoA 3:0
Systematic name	3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(propanoylsulfanyl)ethyl]amino}propyl)amino]butyl} dihydrogen diphosphate)
SMILES	CCC(=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 3:0	View other entries in RefMet with this sum composition
Exact mass	823.141434 (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	C24H40N7O17P3S	View other entries in RefMet with this formula
InChI	InChI=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
InChIKey	QAQREVBBADEHPA-IEXPHMLFSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Fatty Acyls
Main Class	Fatty esters
Sub Class	Acyl CoAs
Pubchem CID	92753
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Propionyl-CoA

Rxn ID	KEGG Reaction	Enzyme
R12356	Propanoyl-CoA + Oxygen <=> Propenoyl-CoA + Hydrogen peroxide	propanoyl-CoA:oxygen 2-oxidoreductase
R00920	ATP + Propanoate + CoA <=> ADP + Orthophosphate + Propanoyl-CoA	propanoate:CoA ligase (ADP-forming)
R00923	(S)-Methylmalonyl-CoA <=> Propanoyl-CoA + CO2	(S)-methylmalonyl-CoA carboxy-lyase (propanoyl-CoA-forming)
R00925	ATP + Propanoate + CoA <=> AMP + Diphosphate + Propanoyl-CoA	Propanoate:CoA ligase (AMP-forming)
R00927	Propanoyl-CoA + Acetyl-CoA <=> CoA + 2-Methylacetoacetyl-CoA	acetyl-CoA:propanoyl-CoA 2-C-acetyltransferase
R04432	Electron-transferring flavoprotein + Propanoyl-CoA <=> Reduced electron-transferring flavoprotein + Propenoyl-CoA	propanoyl-CoA:electron-transfer flavoprotein 2,3-oxidoreductase
R00928	Acetyl-CoA + Propanoate <=> Acetate + Propanoyl-CoA	Acetyl-CoA:propanoate CoA-transferase
R00922	2-Methyl-3-oxopropanoate + CoA + NAD+ <=> Propanoyl-CoA + CO2 + NADH + H+	2-Methyl-3-oxopropanoate:NAD+ oxidoreductase (CoA-propanoylating)
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)
R10161	Propanoyl-CoA + NAD+ <=> Propenoyl-CoA + NADH + H+	propanoyl-CoA:NAD+ oxidoreductase
R00926	Propionyladenylate + CoA <=> AMP + Propanoyl-CoA	Propionyladenylate:CoA propionyltransferase
R10998	Propanoyl-CoA + Enzyme N6-(dihydrolipoyl)lysine <=> CoA + Enzyme N6-(S-propyldihydrolipoyl)lysine	propanoyl-CoA:enzyme N6-(dihydrolipoyl)lysine S-propanoyltransferase
R00919	Propanoyl-CoA + NADP+ <=> Propenoyl-CoA + NADPH + H+	propanoyl-CoA:NADP+ 2-oxidoreductase
R01859	ATP + Propanoyl-CoA + HCO3- <=> ADP + Orthophosphate + (S)-Methylmalonyl-CoA	propanoyl-CoA:carbon-dioxide ligase (ADP-forming)

Table of KEGG human pathways containing Propionyl-CoA

Pathway ID	Human 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