RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0153959
RefMet name	Isobutyryl-CoA
Alternative name	CoA 3:0;2Me
Systematic name	{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2-methylpropanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
Synonyms	PubChem Synonyms
Sum Composition	CoA 4:0	View other entries in RefMet with this sum composition
Exact mass	837.157084 (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	C25H42N7O17P3S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37679 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C25H42N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39) 40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2, 26,29,30)(H2,38,39,40)/t14-,17-,18-,19+,23-/m1/s1
InChIKey	AEWHYWSPVRZHCT-NDZSKPAWSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(C)C(=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)
Chemical/Biochemical Classification
Super Class	Fatty Acyls
Main Class	Fatty esters
Sub Class	Acyl CoAs
Distribution of Isobutyryl-CoA in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Isobutyryl-CoA
External Links
Pubchem CID	3036931
LIPID MAPS	LMFA07050331
ChEBI ID	15479
KEGG ID	C00630
HMDB ID	HMDB0001243
Chemspider ID	2300823
MetaCyc ID	ISOBUTYRYL-COA
Spectral data for Isobutyryl-CoA standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Isobutyryl-CoA

Rxn ID	KEGG Reaction	Enzyme
R02661	2-Methylpropanoyl-CoA + Acceptor <=> 2-Methylprop-2-enoyl-CoA + Reduced acceptor	2-methylpropanoyl-CoA:(acceptor) 2,3-oxidoreductase
R02662	2-Methylpropanoyl-CoA + Enzyme N6-(dihydrolipoyl)lysine <=> CoA + [Dihydrolipoyllysine-residue (2-methylpropanoyl)transferase] S-(2-methylpropanoyl)dihydrolipoyllysine	2-methylpropanoyl-CoA:enzyme N6-(dihydrolipoyl)lysine S-(2-methylpropanoyl)transferase

Table of KEGG human pathways containing Isobutyryl-CoA

Pathway ID	Human Pathway	# of reactions
hsa00280	Valine, leucine and isoleucine degradation	2