RefMet Compound Details

RefMet ID	RM0136916
MW structure	52181 (View MW Metabolite Database details)
RefMet name	3-Hydroxybutanoyl-CoA
Alternative name	CoA 4:0;3OH
SMILES	CC(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)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	CoA 4:0;O	View other entries in RefMet with this sum composition
Exact mass	853.151999 (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	C25H42N7O18P3S	View other entries in RefMet with this formula
InChI	InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39, 40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,4 5)(H2,26,29,30)(H2,39,40,41)/t13?,14-,18-,19-,20+,24-/m1/s1
InChIKey	QHHKKMYHDBRONY-RMNRSTNRSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Fatty Acyls
Main Class	Fatty esters
Sub Class	Acyl CoAs
Pubchem CID	644065
ChEBI ID	37050
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

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

Rxn ID	KEGG Reaction	Enzyme
R01975	(S)-3-Hydroxybutanoyl-CoA + NAD+ <=> Acetoacetyl-CoA + NADH + H+	(S)-3-Hydroxybutanoyl-CoA:NAD+ oxidoreductase
R01976	(S)-3-Hydroxybutanoyl-CoA + NADP+ <=> Acetoacetyl-CoA + NADPH + H+	(S)-3-Hydroxybutanoyl-CoA:NADP+ oxidoreductase
R03026	(S)-3-Hydroxybutanoyl-CoA <=> Crotonoyl-CoA + H2O	(S)-3-hydroxybutanoyl-CoA hydro-lyase

Table of KEGG human pathways containing 3-Hydroxybutanoyl-CoA

Pathway ID	Human Pathway	# of reactions
hsa00071	Fatty acid degradation	2
hsa00310	Lysine degradation	2
hsa00380	Tryptophan metabolism	2
hsa00650	Butanoate metabolism	2
hsa01212	Fatty acid metabolism	2
hsa01100	Metabolic pathways	1