Coenzyme A

Structure Molecule image
Relationships Total Number of functionally related protein(s) : 212
Total Number of Articles : 235
PubChem 87642
Molecular Formula

C21H36N7O16P3S

SMILES

CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O

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

synonyms
  • coenzyme A
  • CoASH
  • 85-61-0
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Properties
Property Value
MW 767.5 g/mol
HBD 10
HBA 21
Rotatable Bond Count 18
Exact Mass 767.11521025 g/mol
Monoisotopic Mass 767.11521025 g/mol
Heavy Atom Count 48
Isotope Atom Count 0
Atom Stereo Count 5
Covalent Unit Count 1
Complexity 1270
xlogp -5.8
Topological Polar Surface Area 348