RefMet Compound Details

MW structure	50096 (View MW Metabolite Database details)
RefMet name	2-Methylcrotonoyl-CoA
Alternative name	CoA 4:1(2Z);2Me
Systematic name	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E)-2-methylbut-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}
SMILES	C/C=C(\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)O 1)O)OP(=O)(O)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	CoA 5:1	View other entries in RefMet with this sum composition
Exact mass	849.157084 (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	C26H42N7O17P3S	View other entries in RefMet with this formula
InChI	InChI=1S/C26H42N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39, 40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h5,12-13,15,18-20,24,35-36H,6-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44 ,45)(H2,27,30,31)(H2,39,40,41)/b14-5+/t15-,18-,19-,20+,24-/m1/s1
InChIKey	PMWATMXOQQZNBX-DKBZLLMOSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Fatty Acyls
Main Class	Fatty esters
Sub Class	Acyl CoAs
Pubchem CID	6443760
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving 2-Methylcrotonoyl-CoA

Rxn ID	KEGG Reaction	Enzyme
R04204	(2S,3S)-3-Hydroxy-2-methylbutanoyl-CoA <=> 2-Methylbut-2-enoyl-CoA + H2O	(2S,3S)-3-Hydroxy-2-methylbutanoyl-CoA hydro-liase
R03172	(S)-2-Methylbutanoyl-CoA + Acceptor <=> 2-Methylbut-2-enoyl-CoA + Reduced acceptor	(S)-2-methylbutanoyl-CoA:acceptor 2,3-oxidoreductase

Table of KEGG human pathways containing 2-Methylcrotonoyl-CoA

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