acetoacetyl CoA

Structure Molecule image
Relationships Total Number of functionally related protein(s) : 34
Total Number of Articles : 37
PubChem 92153
Molecular Formula

C25H40N7O18P3S

SMILES

CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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)O

InChI

InChI=1S/C25H40N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t14-,18-,19-,20+,24-/m1/s1

synonyms
  • acetoacetyl-CoA
  • Acetoacetyl coenzyme A
  • Acetoacetyl coa
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Properties
Property Value
MW 851.6 g/mol
HBD 9
HBA 23
Rotatable Bond Count 22
Exact Mass 851.13633962 g/mol
Monoisotopic Mass 851.13633962 g/mol
Heavy Atom Count 54
Isotope Atom Count 0
Atom Stereo Count 5
Covalent Unit Count 1
Complexity 1490
xlogp -5.8
Topological Polar Surface Area 406