Coenzyme A, S-(2-hydroxybenzoate)
CAS Registry Number®
CAS Name
Coenzyme A, S-(2-hydroxybenzoate)Molecular Formula
C28H40N7O18P3SMolecular Mass
887.64Cite this Page
Coenzyme A, S-(2-hydroxybenzoate). CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. http://commonchemistry.cas.org/detail?cas_rn=10478-66-7 (retrieved ) (CAS RN: 10478-66-7). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).Other Names and Identifiers
InChI
InChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,36,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1
InChIKey
InChIKey=YTKKDFTVSNSVEE-TYHXJLICSA-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(=O)C4=C(O)C=CC=C4)=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)C=4C=CC=CC4O
Other Names for this Substance
- Coenzyme A, S-(2-hydroxybenzoate)
- Coenzyme A, S-salicylate
- Salicyloyl-CoA
- o-Hydroxybenzoyl-coenzyme A
- 2-Hydroxybenzoyl-CoA
Deleted or Replaced CAS Registry Numbers
10347-20-3