CoA

CoA bmse000271 - Data bmst000222 - Theory

CoA synonyms

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

Wikipedia:

Graphical representations:

CoA

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: 788.185659959

InChI string: InChI=1/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/f/h23-24,33-34,36,38H,22H2

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

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, https://www.nature.com/articles/sdata201773)