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Substance Name: 3-Hydroxy-3-methylglutaryl-coenzyme A
RN: 1553-55-5
InChIKey: CABVTRNMFUVUDM-SJBCKIPMSA-N

Molecular Formula

  • C27-H44-N7-O20-P3-S

Molecular Weight

  • 911.662
 
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Names and Synonyms

Name of Substance

  • 3-Hydroxy-3-methylglutaryl-coenzyme A

Synonyms

  • 3-Hydroxy-3-methylglutaryl-coenzyme A
  • EINECS 216-301-7

Systematic Names

  • S-(Hydrogen 3-hydroxy-3-methylglutaryl)coenzyme A
  • S-(Hydrogen 3-hydroxy-3-methylpentanedioate) coenzyme A

Registry Numbers

CAS Registry Number

  • 1553-55-5

System Generated Number

  • 0001553555

Structure Descriptors

InChI

1S/C27H44N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14-,19-,20-,21+,25-,27?/m1/s1

InChIKey

CABVTRNMFUVUDM-SJBCKIPMSA-N

Smiles

O([P@@](=O)(O)O[P@@](OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1c2c(c(N)ncn2)nc1)(=O)O)CC(C)(C)[C@H](C(NCCC(NCCSC(=O)C[C@@](CC(=O)O)(C)O)=O)=O)O