RefMet Compound Details

MW structure50040 (View MW Metabolite Database details)
RefMet nameCoenzyme A
Systematic name3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}
SMILESCC(C)(COP(O)(=O)OP(O)(=O)OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1OP(O)(O)=O)[n]1c[n]c2c(N)[n]c[n]c12)[C@H](O)C(=O)NCCC
(=O)NCCS
Exact mass767.115219 (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
FormulaC21H36N7O16P3SView other entries in RefMet with this formula
InChIInChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42
-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,3
3,34,35)/t11-,14-,15-,16+,20-/m1/s1
InChIKeyRGJOEKWQDUBAIZ-IBOSZNHHSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassNucleic acids
Main ClassPurines
Sub ClassCoenzyme A
Pubchem CID87642
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
Human quantitationView measurements in targeted assays on human samples

Table of KEGG reactions in human pathways involving Coenzyme A

Rxn IDKEGG ReactionEnzyme
R00130 ATP + Dephospho-CoA <=> ADP + CoAATP:dephospho-CoA 3'-phosphotransferase
R12608 GTP + Dephospho-CoA <=> GDP + CoAGTP:3'-dephospho-CoA 3'-phosphotransferase

Table of KEGG human pathways containing Coenzyme A

Pathway IDHuman Pathway# of reactions
hsa00770 Pantothenate and CoA biosynthesis 2
hsa01100 Metabolic pathways 1
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