RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136765
RefMet name	Butyryl-CoA
Alternative name	CoA 4:0
Systematic name	3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(butanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)
Synonyms	PubChem Synonyms
Sum Composition	CoA 4:0	View other entries in RefMet with this sum composition
Exact mass	837.157084 (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	C25H42N7O17P3S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	50132 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C25H42N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39) 40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2, 26,29,30)(H2,38,39,40)/t14-,18-,19-,20+,24-/m1/s1
InChIKey	CRFNGMNYKDXRTN-CITAKDKDSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCC(=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 Butyryl-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 Butyryl-CoA
External Links
Pubchem CID	122283
LIPID MAPS	LMFA07050292
ChEBI ID	15517
KEGG ID	C00136
HMDB ID	HMDB0304279
Spectral data for Butyryl-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 Butyryl-CoA

Rxn ID	KEGG Reaction	Enzyme
R01171	Butanoyl-CoA + NAD+ <=> Crotonoyl-CoA + NADH + H+	butanoyl-CoA:NAD+ trans-2-oxidoreductase
R01175	Butanoyl-CoA + FAD <=> FADH2 + Crotonoyl-CoA	butanoyl-CoA:electron-transfer flavoprotein 2,3-oxidoreductase
R01176	ATP + Butanoic acid + CoA <=> AMP + Diphosphate + Butanoyl-CoA	Butanoate:CoA ligase (AMP-forming)
R01177	Acetyl-CoA + Butanoyl-CoA <=> CoA + 3-Oxohexanoyl-CoA	butanoyl-CoA:acetyl-CoA C-butanoyltransferase
R01179	Butanoyl-CoA + Acetate <=> Butanoic acid + Acetyl-CoA	butanoyl-CoA:acetate CoA-transferase

Table of KEGG human pathways containing Butyryl-CoA

Pathway ID	Human Pathway	# of reactions
hsa00071	Fatty acid degradation	2
hsa00650	Butanoate metabolism	2
hsa01100	Metabolic pathways	2
hsa01212	Fatty acid metabolism	2
hsa00062	Fatty acid elongation	1
hsa01200	Carbon metabolism	1