Acetyl CoA

CAS Registry Number®

72-89-9
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CAS Name

Acetyl CoA

Molecular Formula

C23H38N7O17P3S

Molecular Mass

809.57

Cite this Page

Acetyl CoA.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=72-89-9 (retrieved 2024-04-24) (CAS RN: 72-89-9).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1

InChIKey

InChIKey=ZSLZBFCDCINBPY-ZSJPKINUSA-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(C)=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)C

Other Names for this Substance

  • Coenzyme A, S-acetate
  • Acetyl CoA
  • Acetyl coenzyme A
  • S-Acetyl coenzyme A
  • Acetyl-CoA

Deleted or Replaced CAS Registry Numbers

125527-23-3

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