RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0153477
RefMet name	3E-Methylglutaconyl-CoA
Alternative name	CoA DC5:1(3E);3Me
Systematic name	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3E)-4-carboxy-3-methylbut-3-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms	PubChem Synonyms
Sum Composition	CoA(6:1)	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
Molecular descriptors
Molfile	50105 (Download molfile/View MW Metabolite Database details)
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/h8,12-13,15,20-22,26,39-40H,4-7,9-11H2,1-3H3,(H,29,35)(H,30,41)( H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/b14-8+/t15-,20-,21-,22+,26-/m1/s1
InChIKey	ZMMFWDHIXCPOHZ-XRYKKJIBSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C/C(=C\C(=O)O)/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 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 3E-Methylglutaconyl-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 3E-Methylglutaconyl-CoA
External Links
Pubchem CID	11966117
LIPID MAPS	LMFA07050388
ChEBI ID	15488
KEGG ID	C03231
HMDB ID	HMDB0001057
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 3E-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 3E-Methylglutaconyl-CoA

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