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Substance Name: 4-(2'-Carboxyphenyl)-4-oxobutyryl-coenzyme A ester
RN: 97226-61-4
InChIKey: KVAQAPQXOXTRAE-UHFFFAOYSA-N

Molecular Weight

  • 971.717
 
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Names and Synonyms

Name of Substance

  • 4-(2'-Carboxyphenyl)-4-oxobutyryl-coenzyme A ester

Synonyms

  • 4-(2'-Carboxyphenyl)-4-oxobutyryl-coa ester
  • Coenzyme A, 4-(2'-carboxyphenyl)-4-oxobutyrate-
  • Cpo-coa ester

Registry Numbers

CAS Registry Number

  • 97226-61-4

System Generated Number

  • 0097226614

Structure Descriptors

InChI

1S/C32H44N7O20P3S/c1-32(2,26(44)29(45)35-10-9-21(41)34-11-12-63-22(42)8-7-19(40)17-5-3-4-6-18(17)31(46)47)14-56-62(53,54)59-61(51,52)55-13-20-25(58-60(48,49)50)24(43)30(57-20)39-16-38-23-27(33)36-15-37-28(23)39/h3-6,15-16,20,24-26,30,43-44H,7-14H2,1-2H3,(H,34,41)(H,35,45)(H,46,47)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)

InChIKey

KVAQAPQXOXTRAE-UHFFFAOYSA-N

Smiles

O=[P@@](O[P@@](OC[C@@H]1[C@@H](OP(O)(=O)O)[C@@H]([C@@H](n2cnc3c(ncnc23)N)O1)O)(=O)O)(OCC([C@@H](O)C(NCCC(NCCSC(CCC(c1c(cccc1)C(=O)O)=O)=O)=O)=O)(C)C)O