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Substance Name: Theobromine calcium gluconate
RN: 10125-98-1
UNII: C8T5Q6L2DE
InChIKey: YUMGBTPDXDOEGH-PVBYDLIKSA-L

Molecular Formula

  • C7-H7-N4-O2.C6-H11-O7.Ca

Molecular Weight

  • 414.3822
 
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Names and Synonyms

Name of Substance

  • Theobromine calcium gluconate

Synonyms

  • Theobromine calcium gluconate
  • UNII-C8T5Q6L2DE

Registry Numbers

CAS Registry Number

  • 10125-98-1

FDA UNII

  • C8T5Q6L2DE

System Generated Number

  • 0010125981

Structure Descriptors

InChI

1S/C7H8N4O2.C6H12O7.Ca/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2;7-1-2(8)3(9)4(10)5(11)6(12)13;/h3H,1-2H3,(H,9,12,13);2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2/t;2-,3-,4+,5-;/m.1./s1

InChIKey

YUMGBTPDXDOEGH-PVBYDLIKSA-L

Smiles

Cn1cnc2c1c(=O)[n-]c(=O)n2C.C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.[Ca+2]