Coenzyme A, S-(3-oxohexanoate)

CAS Registry Number®

19774-86-8

CAS Name

Coenzyme A, S-(3-oxohexanoate)

Molecular Formula

C27H44N7O18P3S

Molecular Mass

879.66

Cite this Page

Coenzyme A, S-(3-oxohexanoate).   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=19774-86-8 (retrieved 2024-11-08) (CAS RN: 19774-86-8).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C27H44N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-14,16,20-22,26,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t16-,20-,21-,22+,26-/m1/s1

InChIKey

InChIKey=NFOYYXQAVVYWKV-HDRQGHTBSA-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(CCC)=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)CCC

Other Names for this Substance

  • Coenzyme A, S-(3-oxohexanoate)
  • β-Ketohexanoyl coenzyme A
  • 3-Oxohexanoyl coenzyme A
  • 3-Ketohexanoyl-CoA

CAS INSIGHTSTM
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