RefMet Compound Details

RefMet ID	RM0153890
MW structure	50139 (View MW Metabolite Database details)
RefMet name	Palmitoyl-CoA
Alternative name	CoA 16:0
Systematic name	3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(hexadecanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)
SMILES	CCCCCCCCCCCCCCCC(=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)ncn c23)O1)O)OP(=O)(O)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	CoA 16:0	View other entries in RefMet with this sum composition
Exact mass	1005.344884 (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	C37H66N7O17P3S	View other entries in RefMet with this formula
InChI	InChI=1S/C37H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56) 61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h24-26,30-32,36,47-48H,4-23H2,1-3H3,(H,3 9,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/t26-,30-,31-,32+,36-/m1/s1
InChIKey	MNBKLUUYKPBKDU-BBECNAHFSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Fatty Acyls
Main Class	Fatty esters
Sub Class	Acyl CoAs
Pubchem CID	644109
ChEBI ID	15525
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Palmitoyl-CoA

Rxn ID	KEGG Reaction	Enzyme
R01274	Palmitoyl-CoA + H2O <=> CoA + Hexadecanoic acid	palmitoyl-CoA hydrolase
R01278	Palmitoyl-CoA + NADP+ <=> trans-Hexadec-2-enoyl-CoA + NADPH + H+	hexadecanoyl-CoA:NADP+ trans-2-oxidoreductase
R01279	Palmitoyl-CoA + FAD <=> trans-Hexadec-2-enoyl-CoA + FADH2	palmitoyl-CoA:electron-transfer flavoprotein 2,3-oxidoreductase
R01280	ATP + Hexadecanoic acid + CoA <=> AMP + Palmitoyl-CoA + Diphosphate	Palmitate:CoA ligase (AMP-forming)
R01923	Palmitoyl-CoA + L-Carnitine <=> CoA + L-Palmitoylcarnitine	palmitoyl-CoA:L-carnitine O-palmitoyltransferase
R05918	G00144 + Palmitoyl-CoA <=> G00145 + CoA	G00144 + Palmitoyl-CoA <=> G00145 + CoA
R07758	Malonyl-CoA + Palmitoyl-CoA <=> 3-Oxostearoyl-CoA + CoA + CO2	Malonyl-CoA + Palmitoyl-CoA <=> 3-Oxostearoyl-CoA + CoA + CO2
R12172	Palmitoyl-CoA + 2 Ferrocytochrome b5 + Oxygen + 2 H+ <=> Sapienoyl-CoA + 2 Ferricytochrome b5 + 2 H2O	palmitoyl-CoA,ferrocytochrome-b5:oxygen oxidoreductase (6,7 cis-dehydrogenating)
R12173	Palmitoyl-CoA + 2 Ferrocytochrome b5 + Oxygen + 2 H+ <=> Palmitoleoyl-CoA + 2 Ferricytochrome b5 + 2 H2O	palmitoyl-CoA,ferrocytochrome-b5:oxygen oxidoreductase (9,10-dehydrogenating)

Table of KEGG human pathways containing Palmitoyl-CoA

Pathway ID	Human Pathway	# of reactions
hsa01212	Fatty acid metabolism	6
hsa00071	Fatty acid degradation	3
hsa01040	Biosynthesis of unsaturated fatty acids	3
hsa00062	Fatty acid elongation	2
hsa00563	Glycosylphosphatidylinositol (GPI)-anchor biosynthesis	1
hsa00061	Fatty acid biosynthesis	1
hsa00600	Sphingolipid metabolism	1