Coenzyme A, S-(4-hydroxybenzoate)

CAS Registry Number®

27718-41-8
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CAS Name

Coenzyme A, S-(4-hydroxybenzoate)

Molecular Formula

C28H40N7O18P3S

Molecular Mass

887.64

Cite this Page

Coenzyme A, S-(4-hydroxybenzoate).   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/ChemicalDetail.aspx?ref=27718-41-8 (retrieved 2024-05-05) (CAS RN: 27718-41-8).  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)15-3-5-16(36)6-4-15)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=LTVXPVBFJBTNIJ-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=CC=C(O)C=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)C4=CC=C(O)C=C4

Other Names for this Substance

  • Coenzyme A, S-(4-hydroxybenzoate)
  • Coenzyme A, S-(p-hydroxybenzoate)
  • Benzoic acid, p-hydroxythio-, S-ester with coenzyme A
  • (p-Hydroxybenzoyl)-coenzyme A
  • (4-Hydroxybenzoyl)-coenzyme A

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Deleted or Replaced CAS Registry Numbers

27718-63-4

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