Acetoacetyl-CoA
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Acetoacetyl-CoA
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CAS No:
1420-36-6
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Formula:
C25H40N7O18P3S
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Chemical Name:
Acetoacetyl-CoA
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Synonyms:
Coenzyme A,S-(3-oxobutanoate);Coenzyme A,S-acetoacetate;Acetoacetyl-CoA;Acetoacetylcoenzyme A;S-Acetoacetyl-CoA;757244-18-1;247180-29-6
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CAS No:
Description
Solid
Acetoacetyl-CoA is a 3-oxoacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of acetoacetic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a butyryl-CoA and an acetoacetic acid. It is a conjugate acid of an acetoacetyl-CoA(4-).
Characteristics
406 Ų
1.87±0.1 g/cm3
1.16±0.50
247.8 Ų [M+H]+ [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)]|252.94 Ų [M-H]- [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)]
Computed Properties
Molecular Weight:851.6
XLogP3:-5.8
Hydrogen Bond Donor Count:9
Hydrogen Bond Acceptor Count:23
Rotatable Bond Count:22
Exact Mass:851.13633962
Monoisotopic Mass:851.13633962
Topological Polar Surface Area:406
Heavy Atom Count:54
Complexity:1490
Defined Atom Stereocenter Count:5
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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