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Substance Name: 2-Bromooctanoyl-coenzyme A
RN: 71605-35-1
InChIKey: YYWALHWVKXXWGA-JJEGEXJSSA-N

Molecular Formula

  • C29-H49-Br-N7-O17-P3-S

Molecular Weight

  • 956.6311
 
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Names and Synonyms

Name of Substance

  • 2-Bromooctanoyl-coenzyme A

Synonyms

  • Bromooctanoyl-coa
  • Coenzyme A, bromooctanoyl-

Systematic Name

  • Coenzyme A, S-(2-bromooctanoate)

Registry Numbers

CAS Registry Number

  • 71605-35-1

System Generated Number

  • 0071605351

Structure Descriptors

InChI

1S/C29H49BrN7O16P3S/c1-4-5-6-7-8-17(30)28(42)57-12-11-32-19(38)9-10-33-26(41)23(40)29(2,3)14-50-56(47,48)53-55(45,46)49-13-18-22(52-54(43)44)21(39)27(51-18)37-16-36-20-24(31)34-15-35-25(20)37/h15-18,21-23,27,39-40,54H,4-14H2,1-3H3,(H,32,38)(H,33,41)(H,43,44)(H,45,46)(H,47,48)(H2,31,34,35)/t17?,18-,21-,22-,23?,27-/m1/s1

InChIKey

YYWALHWVKXXWGA-JJEGEXJSSA-N

Smiles

CCCCCCC(Br)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)O)n2cnc3c(N)ncnc23