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Substance Name: NSC 407298
RN: 7509-32-2
InChIKey: MDBFHGLRKNSDBF-MDBZCXQGSA-M

Molecular Formula

  • C16-H18-O9.C8-H10-N4-O2.K

Molecular Weight

  • 586.592
 
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Names and Synonyms

Results Name

  • NSC 407298

Name of Substance

  • Caffeine, compd. with chlorogenic acid, monopotassium salt

Synonyms

  • Caffeine, compd. with chlorogenic acid, monopotassium salt
  • Chlorogenic acid, monopotassium salt, compd with caffeine (1:1)
  • EINECS 231-366-1
  • NSC407298

Systematic Names

  • 1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-, compd with (1S-(1alpha,3beta,4alpha,5alpha))-3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,4,5-trihydroxycyclohexanecarboxylic acid monopotassium salt (1:1)
  • Cyclohexanecarboxylic acid, 3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,4,5-trihydroxy-, monopotassium salt, (1S-(1alpha,3beta,4alpha,5alpha))-, compd. with 3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione (1:1)

Registry Numbers

CAS Registry Number

  • 7509-32-2

Other Registry Number

  • 102735-66-0

System Generated Number

  • 0007509322

Molecular Formulas

Molecular Formula

  • C16-H18-O9.C8-H10-N4-O2.K

Molecular Formula Fragments

  • C16-H18-O9
  • C8-H10-N4-O2
  • COMPONENT
  • K

Structure Descriptors

InChI

1S/C16H18O9.C8H10N4O2.K/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23);4H,1-3H3;/q;;+1/p-1/b4-2+;;/t11-,12-,14-,16+;;/m1../s1

InChIKey

MDBFHGLRKNSDBF-MDBZCXQGSA-M

Smiles

c12ncn(c1c(=O)n(C)c(=O)n2C)C.C1[C@@H](OC(\C=C\c2cc(O)c(cc2)O)=O)[C@@H]([C@@H](C[C@@]1(C(=O)[O-])O)O)O.[K+]