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Substance Name: Phenylacetyl-coenzyme A
RN: 7532-39-0
InChIKey: ZIGIFDRJFZYEEQ-CECATXLMSA-N

Molecular Formula

  • C29-H42-N7-O17-P3-S

Molecular Weight

  • 885.671
 
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Names and Synonyms

Name of Substance

  • Phenylacetyl-coenzyme A

Synonyms

  • Coenzyme A, phenylacetyl
  • Phenylacetyl-coa

Systematic Name

  • Coenzyme A, S-(benzeneacetate)

Registry Numbers

CAS Registry Number

  • 7532-39-0

System Generated Number

  • 0007532390

Structure Descriptors

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

ZIGIFDRJFZYEEQ-CECATXLMSA-N

Smiles

c1(ccccc1)CC(SCCNC(CCNC([C@@H](C(CO[P@@](O)(O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(ncnc23)N)[C@@H](O)[C@@H]1OP(O)(O)=O)=O)(C)C)O)=O)=O)=O