Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB


CoA synonyms

Zeel; Depot-Zeel; COENZYME A; CoA-SH; Coenzyme A


Graphical representations:


View large 3D structure

Molecular Formula: C21H36N7O16P3S

Natural Isotopic Abundance Mass: 767.5341230000

Mono-Isotopic Molecular Masses:

  • C12N14: 767.115208366
  • C13N14: 788.185659959
  • C12N15: 774.094452618
  • C13N15: 795.1649042118

InChI string: 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)(H2,33,34,35)/t11-,14-,15-,16-,20-/m1/s1

IUPAC: [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[3-hydroxy-2,2-dimethyl-3-[2-(2-sulfanylethylcarbamoyl)ethylcarbamoyl]propoxy]phosphoryl]oxy-phosphoryl]oxymethyl]oxolan-3-yl]oxyphosphonic acid

PubChem Compound (CID): 6816
KEGG Compound ID: C00010
ChemIDplus: 000085610
CAS Registry number: 4151-41-1 16541-21-2 85-61-0 153-46-8
EINECS: 201-619-0
PDB Compound ID: COA COZ

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73,