RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136763
RefMet name	3-Methylbut-2-enoyl-CoA
Alternative name	CoA 4:1;3Me
Systematic name	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(3-methylbut-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}
Synonyms	PubChem Synonyms
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
Molecular descriptors
Molfile	50103 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C26H42N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39, 40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h9,12-13,15,19-21,25,36-37H,5-8,10-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43) (H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21+,25-/m1/s1
InChIKey	BXIPALATIYNHJN-ZMHDXICWSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(=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)C 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 3-Methylbut-2-enoyl-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 3-Methylbut-2-enoyl-CoA
External Links
Pubchem CID	9549326
LIPID MAPS	LMFA07050232
ChEBI ID	15486
KEGG ID	C03069
HMDB ID	HMDB0001493
Spectral data for 3-Methylbut-2-enoyl-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 3-Methylbut-2-enoyl-CoA

Rxn ID	KEGG Reaction	Enzyme
R04095	3-Methylbutanoyl-CoA + FAD <=> 3-Methylcrotonyl-CoA + FADH2	3-methylbutanoyl-CoA:electron-transfer flavoprotein 2,3-oxidoreductase
R04137	3-Hydroxyisovaleryl-CoA <=> 3-Methylcrotonyl-CoA + H2O	3-hydroxyisovaleryl-CoA hydro-lyase
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-Methylbut-2-enoyl-CoA

Pathway ID	Human Pathway	# of reactions
hsa00280	Valine, leucine and isoleucine degradation	3