Coenzyme A, S-(3-oxodecanoate)

CAS Registry Number®

50411-91-1

CAS Name

Coenzyme A, S-(3-oxodecanoate)

Molecular Formula

C31H52N7O18P3S

Molecular Mass

935.77

Cite this Page

Coenzyme A, S-(3-oxodecanoate).   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=50411-91-1 (retrieved 2024-11-22) (CAS RN: 50411-91-1).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C31H52N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-18,20,24-26,30,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t20-,24-,25-,26+,30-/m1/s1

InChIKey

InChIKey=AZCVXMAPLHSIKY-HSJNEKGZSA-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(CCCCCCC)=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)CCCCCCC

Other Names for this Substance

  • Coenzyme A, S-(3-oxodecanoate)
  • 3-Oxodecanoyl-coenzyme A
  • 3-Ketodecanoyl-CoA
  • 3-Oxodecanoyl-CoA

CAS INSIGHTSTM
Targeted protein degrader structure, illustration