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A1625

Acetoacetyl coenzyme A sodium salt hydrate

cofactor for acyl transfer

Synonym(s):

Acetoacetyl-CoANa3

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About This Item

Empirical Formula (Hill Notation):
C25H40N7O18P3S · xNa+ · yH2O
CAS Number:
1420-36-6
Molecular Weight:
851.61 (anhydrous free acid basis)
UNSPSC Code:
41106305
PubChem Substance ID:
24890567
NACRES:
NA.51
Form:
powder
Assay:
≥90%
Solubility:
H2O: soluble~-50 g/L
Biological source:
synthetic (Organic)
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biological source

synthetic (Organic)

Quality Segment

200

assay

≥90%

form

powder

solubility

H2O: soluble~-50 g/L

storage temp.

−20°C

SMILES string

[Na+].[Na+].[Na+].CC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n2cnc3c(N)ncnc23

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

InChI key

OJFDKHTZOUZBOS-CITAKDKDSA-N

Application

Acetoacetyl coenzyme A (Acetoacetyl-CoA) may be used as a substrate for a number of enzymes including; acetoacetyl-CoA thiolase (EC 2.3.1) which produces acetyl-CoA in reverse condensation reaction and (3-Hydroxy-3-methylglutaryl coenzyme A (CoA) synthase (HMGCS)) which produces 3-hydroxy-3-methylglutaryl (HMG)-CoA in the mevalonate pathway leading to terpenoid biosynthesis. Acetoacetyl-CoA is also a precursor of poly-beta-hydroxybutyrate polymers in microorganisms.
Substrate for acetoacetyl-CoA thiolase EC 2.3.1.9; Role in the biosynthesis of nonactin.

Storage Class

11 - Combustible Solids

wgk

WGK 3

flash_point_f

Not applicable

flash_point_c

Not applicable

ppe

Eyeshields, Gloves, type N95 (US)

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