Coenzyme A, S-(2,2-dimethylpropanoate)

CAS Registry Number®

137415-16-8

CAS Name

Coenzyme A, S-(2,2-dimethylpropanoate)

Molecular Formula

C26H44N7O17P3S

Molecular Mass

851.65

Cite this Page

Coenzyme A, S-(2,2-dimethylpropanoate).   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=137415-16-8 (retrieved 2024-12-12) (CAS RN: 137415-16-8).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C26H44N7O17P3S/c1-25(2,3)24(38)54-9-8-28-15(34)6-7-29-22(37)19(36)26(4,5)11-47-53(44,45)50-52(42,43)46-10-14-18(49-51(39,40)41)17(35)23(48-14)33-13-32-16-20(27)30-12-31-21(16)33/h12-14,17-19,23,35-36H,6-11H2,1-5H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t14-,17-,18-,19+,23-/m1/s1

InChIKey

InChIKey=FCMKBHDFOPWWQK-NDZSKPAWSA-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(C)(C)C)=O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]1OP(=O)(O)O

Canonical SMILES

O=C(NCCSC(=O)C(C)(C)C)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

Other Names for this Substance

  • Coenzyme A, S-(2,2-dimethylpropanoate)
  • Pivaloyl-CoA

CAS INSIGHTSTM
Abstract molecules design, Atoms, Medical background