RefMet Compound Details

RefMet IDRM0153959
MW structure37679 (View MW Metabolite Database details)
RefMet nameIsobutyryl-CoA   Species distribution   Sample source distribution
Alternative nameCoA 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
SMILESCC(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)O
P(=O)(O)O)O
  Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum CompositionCoA 4:0 View other entries in RefMet with this sum composition
Exact mass837.157084 (neutral)
Calculate m/z:   
View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC25H42N7O17P3SView other entries in RefMet with this formula
InChIInChI=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
InChIKeyAEWHYWSPVRZHCT-NDZSKPAWSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassFatty Acyls
Main ClassFatty esters
Sub ClassAcyl CoAs
Pubchem CID3036931
ChEBI ID15479
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Isobutyryl-CoA

Rxn IDKEGG ReactionEnzyme
R02661 2-Methylpropanoyl-CoA + Acceptor <=> 2-Methylprop-2-enoyl-CoA + Reduced acceptor2-methylpropanoyl-CoA:(acceptor) 2,3-oxidoreductase
R02662 2-Methylpropanoyl-CoA + Enzyme N6-(dihydrolipoyl)lysine <=> CoA + [Dihydrolipoyllysine-residue (2-methylpropanoyl)transferase] S-(2-methylpropanoyl)dihydrolipoyllysine2-methylpropanoyl-CoA:enzyme N6-(dihydrolipoyl)lysine S-(2-methylpropanoyl)transferase

Table of KEGG human pathways containing Isobutyryl-CoA

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