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Substance Name: 4-(4'-Chlorobenzyloxy)benzoyl-coenzyme A
RN: 93604-15-0
InChIKey: IHFHTPGRCROVMT-IJNDEUHLSA-N

Molecular Weight

  • 1012.21
 
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Names and Synonyms

Name of Substance

  • 4-(4'-Chlorobenzyloxy)benzoyl-coenzyme A

Synonyms

  • Coenzyme A, 4-(4-chlorobenzyloxy)benzoyl-
  • Mii-coa

Systematic Name

  • Coenzyme A, 6-O-(3-hydroxy-1-oxo-2-tetradecyloctadecyl)-alpha-D-galactopyranosyl, (3alpha,5beta,7alpha,12alpha,24xi)-

Registry Numbers

CAS Registry Number

  • 93604-15-0

System Generated Number

  • 0093604150

Structure Descriptors

InChI

1S/C35H45ClN7O18P3S/c1-35(2,29(46)32(47)39-12-11-25(44)38-13-14-65-34(48)21-5-9-23(10-6-21)56-15-20-3-7-22(36)8-4-20)17-58-64(54,55)61-63(52,53)57-16-24-28(60-62(49,50)51)27(45)33(59-24)43-19-42-26-30(37)40-18-41-31(26)43/h3-10,18-19,24,27-29,33,45-46H,11-17H2,1-2H3,(H,38,44)(H,39,47)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/t24-,27-,28-,29+,33-/m1/s1

InChIKey

IHFHTPGRCROVMT-IJNDEUHLSA-N

Smiles

C(c1ccc(OCc2ccc(Cl)cc2)cc1)(=O)SCCNC(CCNC([C@@H](C(CO[P@@](O[P@@](OC[C@@H]1[C@@H](OP(O)(O)=O)[C@@H](O)[C@@H](n2cnc3c(ncnc23)N)O1)(=O)O)(=O)O)(C)C)O)=O)=O