Coenzyme A, S-(1-hydrogen 2-hydroxybutanedioate)

CAS Registry Number®

2043-93-8
No image available.

CAS Name

Coenzyme A, S-(1-hydrogen 2-hydroxybutanedioate)

Molecular Formula

C25H40N7O20P3S

Molecular Mass

883.61

Cite this Page

Coenzyme A, S-(1-hydrogen 2-hydroxybutanedioate).   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=2043-93-8 (retrieved 2024-09-19) (CAS RN: 2043-93-8).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C25H40N7O20P3S/c1-25(2,19(37)22(38)28-4-3-14(34)27-5-6-56-15(35)7-12(33)24(39)40)9-49-55(46,47)52-54(44,45)48-8-13-18(51-53(41,42)43)17(36)23(50-13)32-11-31-16-20(26)29-10-30-21(16)32/h10-13,17-19,23,33,36-37H,3-9H2,1-2H3,(H,27,34)(H,28,38)(H,39,40)(H,44,45)(H,46,47)(H2,26,29,30)(H2,41,42,43)/t12?,13-,17-,18-,19+,23-/m1/s1

InChIKey

InChIKey=HJQWLHMLMCDAEL-ZZOHBYBWSA-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(C(O)=O)O)=O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]1OP(=O)(O)O

Canonical SMILES

O=C(O)C(O)CC(=O)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

Other Names for this Substance

  • Coenzyme A, S-(1-hydrogen 2-hydroxybutanedioate)
  • Coenzyme A, S-ester with 4-thiomalic acid