RefMet Compound Details

MW structure	51737 (View MW Metabolite Database details)
RefMet name	Decanoyl-CoA
Alternative name	CoA 10:0
Systematic name	3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(decanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)
SMILES	CCCCCCCCCC(=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)
Sum Composition	nCoA 10:0	View other entries in RefMet with this sum composition
Exact mass	921.250984 (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	C31H54N7O17P3S	View other entries in RefMet with this formula
InChI	InChI=1S/C31H54N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16- 20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h18-20,24-26,30,41-42H,4-17H2,1-3H3,(H,33,39)(H,34,43)(H,4 7,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/t20-,24-,25-,26+,30-/m1/s1
InChIKey	CNKJPHSEFDPYDB-HSJNEKGZSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Fatty Acyls
Main Class	Fatty esters
Sub Class	Acyl CoAs
Pubchem CID	164800
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Decanoyl-CoA

Rxn ID	KEGG Reaction	Enzyme
R04754	Decanoyl-CoA + FAD <=> trans-Dec-2-enoyl-CoA + FADH2	decanoyl-CoA:electron-transfer flavoprotein 2,3-oxidoreductase
R04742	Decanoyl-CoA + Acetyl-CoA <=> CoA + 3-Oxododecanoyl-CoA	Decanoyl-CoA:acetyl-CoA C-acyltransferase
R04753	Decanoyl-CoA + NADP+ <=> trans-Dec-2-enoyl-CoA + NADPH + H+	trans-Dec-2-enoyl-CoA reductase

Table of KEGG human pathways containing Decanoyl-CoA

Pathway ID	Human Pathway	# of reactions
hsa01212	Fatty acid metabolism	3
hsa00062	Fatty acid elongation	2
hsa00071	Fatty acid degradation	2