BMRB

Biological Magnetic Resonance Data Bank


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

CoA synonyms

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

Wikipedia:

Graphical representations:

CoA image

Molecular Formula: C21 H36 N7 O16 P3 S

Natural Isotopic Abundance Mass: 767.5341230000

Mono-Isotopic Molecular Masses:

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

InCHi String:

canonical SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O

IUPAC: IUPAC systematic
[(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

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

IUPAC openeye
[(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]tetrahydrofuran-3-yl]oxyphosphonic acid

IUPAC cas
[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[3-hydroxy-3-[[2-[(2-mercaptoethylamino)-oxo-methyl]ethylamino]-oxo-methyl]-2,2-dimethyl-propoxy]phosphoryl]oxy-phosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxyphosphonic acid

PubChem Substance (SID):   85165076   149812   3312
PubChem Compound (CID):   6816
KEGG: Compound ID   C00010
CAS Registry IDs:   4151-41-1   16541-21-2   85-61-0   153-46-8
PDB Chemical Component   COA   COZ
Miscellaneous Databases and IDs:   ChemIDplus 000085610   EINECS 201-619-0

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.