RefMet Compound Details

MW structure	51448 (View MW Metabolite Database details)
RefMet name	3-Hydroxypropanoyl-CoA
Alternative name	CoA 3:0;3OH
Systematic name	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxypropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
SMILES	CC(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)[C@H](C(=O)NCCC(=O)NCCSC( =O)CCO)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	CoA 3:0;O	View other entries in RefMet with this sum composition
Exact mass	839.136349 (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	C24H40N7O18P3S	View other entries in RefMet with this formula
InChI	InChI=1S/C24H40N7O18P3S/c1-24(2,19(36)22(37)27-5-3-14(33)26-6-8-53-15(34)4-7-32)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39) 40)17(35)23(47-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,32,35-36H,3-10H2,1-2H3,(H,26,33)(H,27,37)(H,41,42)(H,43,44)( H2,25,28,29)(H2,38,39,40)/t13-,17-,18-,19+,23-/m1/s1
InChIKey	BERBFZCUSMQABM-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	11966171
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving 3-Hydroxypropanoyl-CoA

Rxn ID	KEGG Reaction	Enzyme
R03158	3-Hydroxypropanoate + CoA <=> 3-Hydroxypropionyl-CoA + H2O	3-Hydroxypropanoate + CoA <=> 3-Hydroxypropionyl-CoA + H2O
R09286	3-Hydroxypropionyl-CoA + Diphosphate + AMP <=> 3-Hydroxypropanoate + CoA + ATP	3-hydroxypropionate:CoA ligase (AMP-forming)
R03045	3-Hydroxypropionyl-CoA <=> Propenoyl-CoA + H2O	3-Hydroxypropionyl-CoA hydro-lyase

Table of KEGG human pathways containing 3-Hydroxypropanoyl-CoA

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