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Substance Name: 2-Bromoacetyl coenzyme A
RN: 7303-38-0
InChIKey: RNBXHSPQPNFOKA-GRFIIANRSA-N

Molecular Formula

  • C23-H37-Br-N7-O17-P3-S

Molecular Weight

  • 888.469
 
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Names and Synonyms

Name of Substance

  • 2-Bromoacetyl coenzyme A

Synonyms

  • 2-Bromoacetyl-coa
  • Coenzyme A, 2-bromoacetyl

Systematic Name

  • Coenzyme A, S-(bromoacetate)

Registry Numbers

CAS Registry Number

  • 7303-38-0

System Generated Number

  • 0007303380

Structure Descriptors

InChI

1S/C23H37BrN7O17P3S/c1-23(2,18(35)21(36)27-4-3-13(32)26-5-6-52-14(33)7-24)9-45-51(42,43)48-50(40,41)44-8-12-17(47-49(37,38)39)16(34)22(46-12)31-11-30-15-19(25)28-10-29-20(15)31/h10-12,16-18,22,34-35H,3-9H2,1-2H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/t12-,16-,17-,18+,22-/m1/s1

InChIKey

RNBXHSPQPNFOKA-GRFIIANRSA-N

Smiles

OP(O[C@@H]1[C@H](O[C@H]([C@@H]1O)n1cnc2c(N)ncnc12)CO[P@@](=O)(O)O[P@@](=O)(O)OCC(C)(C)[C@H](C(NCCC(NCCSC(CBr)=O)=O)=O)O)(O)=O