RefMet Compound Details

MW structure	50128 (View MW Metabolite Database details)
RefMet name	Acryloyl-CoA
Alternative name	CoA 3:1(2)
Systematic name	3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(prop-2-enoylsulfanyl)ethyl]amino}propyl)amino]butyl} dihydrogen diphosphate)
SMILES	C=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 3:1	View other entries in RefMet with this sum composition
Exact mass	821.125773 (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	C24H38N7O17P3S	View other entries in RefMet with this formula
InChI	InChI=1S/C24H38N7O17P3S/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/h4,11-13,17-19,23,34-35H,1,5-10H2,2-3H3,(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	POODSGUMUCVRTR-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	9543026
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Acryloyl-CoA

Rxn ID	KEGG Reaction	Enzyme
R10161	Propanoyl-CoA + NAD+ <=> Propenoyl-CoA + NADH + H+	propanoyl-CoA:NAD+ oxidoreductase
R12356	Propanoyl-CoA + Oxygen <=> Propenoyl-CoA + Hydrogen peroxide	propanoyl-CoA:oxygen 2-oxidoreductase
R00919	Propanoyl-CoA + NADP+ <=> Propenoyl-CoA + NADPH + H+	propanoyl-CoA:NADP+ 2-oxidoreductase
R03045	3-Hydroxypropionyl-CoA <=> Propenoyl-CoA + H2O	3-Hydroxypropionyl-CoA hydro-lyase
R04432	Electron-transferring flavoprotein + Propanoyl-CoA <=> Reduced electron-transferring flavoprotein + Propenoyl-CoA	propanoyl-CoA:electron-transfer flavoprotein 2,3-oxidoreductase

Table of KEGG human pathways containing Acryloyl-CoA

Pathway ID	Human Pathway	# of reactions
hsa00410	beta-Alanine metabolism	3
hsa00640	Propanoate metabolism	3
hsa01100	Metabolic pathways	2
hsa01200	Carbon metabolism	1