Coenzyme A, S-(4,8-dimethylnonanoate)

CAS Registry Number®

204120-61-6

CAS Name

Coenzyme A, S-(4,8-dimethylnonanoate)

Molecular Formula

C32H56N7O17P3S

Molecular Mass

935.81

Cite this Page

Coenzyme A, S-(4,8-dimethylnonanoate).   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=204120-61-6 (retrieved 2025-02-03) (CAS RN: 204120-61-6).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C32H56N7O17P3S/c1-19(2)7-6-8-20(3)9-10-23(41)60-14-13-34-22(40)11-12-35-30(44)27(43)32(4,5)16-53-59(50,51)56-58(48,49)52-15-21-26(55-57(45,46)47)25(42)31(54-21)39-18-38-24-28(33)36-17-37-29(24)39/h17-21,25-27,31,42-43H,6-16H2,1-5H3,(H,34,40)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/t20?,21-,25-,26-,27+,31-/m1/s1

InChIKey

InChIKey=YGNKJFPEXQCWDB-ANHZDMDASA-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(CCC(CCCC(C)C)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)CCC(C)CCCC(C)C

Other Names for this Substance

  • Coenzyme A, S-(4,8-dimethylnonanoate)
  • 4,8-Dimethylnonanoyl-CoA