Phenylacetyl CoA

CAS Registry Number®

7532-39-0

CAS Name

Phenylacetyl CoA

Molecular Formula

C29H42N7O17P3S

Molecular Mass

885.67

Cite this Page

Phenylacetyl CoA.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=7532-39-0 (retrieved 2024-11-22) (CAS RN: 7532-39-0).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C29H42N7O17P3S/c1-29(2,24(40)27(41)32-9-8-19(37)31-10-11-57-20(38)12-17-6-4-3-5-7-17)14-50-56(47,48)53-55(45,46)49-13-18-23(52-54(42,43)44)22(39)28(51-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-7,15-16,18,22-24,28,39-40H,8-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,22-,23-,24+,28-/m1/s1

InChIKey

InChIKey=ZIGIFDRJFZYEEQ-CECATXLMSA-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(CC4=CC=CC=C4)=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)CC=4C=CC=CC4

Other Names for this Substance

  • Coenzyme A, S-(benzeneacetate)
  • Coenzyme A, S-(phenylacetate)
  • Acetic acid, phenylthio-, S-ester with coenzyme A
  • Phenylacetyl coenzyme A
  • Phenylacetyl CoA