RefMet Compound Details

MW structure50139 (View MW Metabolite Database details)
RefMet namePalmitoyl-CoA
Alternative nameCoA 16:0
Systematic name3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(hexadecanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)
SMILESCCCCCCCCCCCCCCCC(=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 CompositionCoA 16:0 View other entries in RefMet with this sum composition
Exact mass1005.344884 (neutral)
Calculate m/z:   
View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC37H66N7O17P3SView other entries in RefMet with this formula
InChIInChI=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
InChIKeyMNBKLUUYKPBKDU-BBECNAHFSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassFatty Acyls
Main ClassFatty esters
Sub ClassAcyl CoAs
Pubchem CID644109
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Palmitoyl-CoA

Rxn IDKEGG ReactionEnzyme
R01274 Palmitoyl-CoA + H2O <=> CoA + Hexadecanoic acidpalmitoyl-CoA hydrolase
R01923 Palmitoyl-CoA + L-Carnitine <=> CoA + L-Palmitoylcarnitinepalmitoyl-CoA:L-carnitine O-palmitoyltransferase
R12172 Palmitoyl-CoA + 2 Ferrocytochrome b5 + Oxygen + 2 H+ <=> Sapienoyl-CoA + 2 Ferricytochrome b5 + 2 H2Opalmitoyl-CoA,ferrocytochrome-b5:oxygen oxidoreductase (6,7 cis-dehydrogenating)
R12173 Palmitoyl-CoA + 2 Ferrocytochrome b5 + Oxygen + 2 H+ <=> Palmitoleoyl-CoA + 2 Ferricytochrome b5 + 2 H2Opalmitoyl-CoA,ferrocytochrome-b5:oxygen oxidoreductase (9,10-dehydrogenating)
R01280 ATP + Hexadecanoic acid + CoA <=> AMP + Palmitoyl-CoA + DiphosphatePalmitate:CoA ligase (AMP-forming)
R05918 G00144 + Palmitoyl-CoA <=> G00145 + CoAG00144 + Palmitoyl-CoA <=> G00145 + CoA
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 + FADH2palmitoyl-CoA:electron-transfer flavoprotein 2,3-oxidoreductase
R07758 Malonyl-CoA + Palmitoyl-CoA <=> 3-Oxostearoyl-CoA + CoA + CO2Malonyl-CoA + Palmitoyl-CoA <=> 3-Oxostearoyl-CoA + CoA + CO2

Table of KEGG human pathways containing Palmitoyl-CoA

Pathway IDHuman 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
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