RefMet Compound Details

MW structure	37575 (View MW Metabolite Database details)
RefMet name	3-Methylglutaconyl-CoA
Alternative name	CoA DC5:1(2E);3Me
Systematic name	(3E)-5-{[2-(3-{3-[({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}-3-methyl-5-oxopent-3-enoic acid
SMILES	C/C(=C\C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(n2cnc3c(N)ncnc23)O1)O)OP(=O)(O)O)O)/CC(=O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	CoA 6:2;O2	View other entries in RefMet with this sum composition
Exact mass	893.146914 (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	C27H42N7O19P3S	View other entries in RefMet with this formula
InChI	InChI=1S/C27H42N7O19P3S/c1-14(8-17(36)37)9-18(38)57-7-6-29-16(35)4-5-30-25(41)22(40)27(2,3)11-50-56(47,48)53-55(45,46)49-10-15-21( 52-54(42,43)44)20(39)26(51-15)34-13-33-19-23(28)31-12-32-24(19)34/h9,12-13,15,20-22,26,39-40H,4-8,10-11H2,1-3H3,(H,29,35)(H,30,41) (H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/b14-9+
InChIKey	GXKSHRDAHFLWPN-NTEUORMPSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Fatty Acyls
Main Class	Fatty esters
Sub Class	Acyl CoAs
Pubchem CID	5462214
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

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

Rxn ID	KEGG Reaction	Enzyme
R02085	(S)-3-Hydroxy-3-methylglutaryl-CoA <=> 3-Methylglutaconyl-CoA + H2O	(S)-3-Hydroxy-3-methylglutaryl-CoA hydro-lyase (trans-3-methylglutaconyl-CoA-forming)
R04138	ATP + 3-Methylcrotonyl-CoA + HCO3- <=> ADP + Orthophosphate + 3-Methylglutaconyl-CoA	3-Methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)

Table of KEGG human pathways containing 3-Methylglutaconyl-CoA

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