Acetoacetyl-CoA

CAS Registry Number®

1420-36-6
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CAS Name

Acetoacetyl-CoA

Molecular Formula

C25H40N7O18P3S

Molecular Mass

851.61

Cite this Page

Acetoacetyl-CoA.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=1420-36-6 (retrieved 2024-06-12) (CAS RN: 1420-36-6).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

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

InChIKey

InChIKey=OJFDKHTZOUZBOS-CITAKDKDSA-N

SMILES

O[C@H]1[C@H](N2C=3C(N=C2)=C(N)N=CN3)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(CC(C)=O)=O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]1OP(=O)(O)O

Canonical SMILES

O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)(O)O)CC(=O)C

Other Names for this Substance

  • Coenzyme A, S-(3-oxobutanoate)
  • Coenzyme A, S-acetoacetate
  • Acetoacetyl-CoA
  • Acetoacetylcoenzyme A
  • S-Acetoacetyl-CoA

Deleted or Replaced CAS Registry Numbers

247180-29-6, 757244-18-1, 2173196-33-1

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