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Substance Name: 3-Hydroxybutyryl-coenzyme A
RN: 2871-66-1
InChIKey: QHHKKMYHDBRONY-RMNRSTNRSA-N

Molecular Formula

  • C25-H42-N7-O18-P3-S

Molecular Weight

  • 853.6258
 
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Names and Synonyms

Name of Substance

  • 3-Hydroxybutyryl-coenzyme A

Synonyms

  • 3-Hydroxybutyryl-coa
  • beta-Hydroxybutyryl-coa
  • beta-Hydroxybutyryl-coenzyme A
  • Coenzyme A, 3-hydroxybutyryl-

Systematic Name

  • Coenzyme A, S-(3-hydroxybutanoate)

Registry Numbers

CAS Registry Number

  • 2871-66-1

System Generated Number

  • 0002871661

Structure Descriptors

InChI

1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13?,14-,18-,19-,20+,24-/m1/s1

InChIKey

QHHKKMYHDBRONY-RMNRSTNRSA-N

Smiles

CC(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O)O