RefMet Compound Details

MW structure	50040 (View MW Metabolite Database details)
RefMet name	Coenzyme A
Systematic name	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}
SMILES	CC(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 mass	767.115219 (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	C21H36N7O16P3S	View other entries in RefMet with this formula
InChI	InChI=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
InChIKey	RGJOEKWQDUBAIZ-IBOSZNHHSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Nucleic acids
Main Class	Purines
Sub Class	Coenzyme A
Pubchem CID	87642
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
Human quantitation	View measurements in targeted assays on human samples

Table of KEGG reactions in human pathways involving Coenzyme A

Rxn ID	KEGG Reaction	Enzyme
R00130	ATP + Dephospho-CoA <=> ADP + CoA	ATP:dephospho-CoA 3'-phosphotransferase
R12608	GTP + Dephospho-CoA <=> GDP + CoA	GTP:3'-dephospho-CoA 3'-phosphotransferase

Table of KEGG human pathways containing Coenzyme A

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