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Substance Name: Aquacobalamin
RN: 13422-52-1
InChIKey: WBSXYJYELWQLCJ-UHFFFAOYSA-K

Molecular Formula

  • C62-H90-Co-N13-O15-P.H-O

Molecular Weight

  • 1364.3829
 
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Names and Synonyms

Name of Substance

  • Aquacobalamin
  • Aquocobalamin

Synonym

  • EINECS 236-534-8

Systematic Name

  • Aquocobalamin

Registry Numbers

CAS Registry Number

  • 13422-52-1

System Generated Number

  • 0013422521

Molecular Formulas

Molecular Formula

  • C62-H90-Co-N13-O15-P.H-O

Molecular Formula Fragments

  • C62-H90-Co-N13-O15-P
  • COMPONENT
  • H-O

Structure Descriptors

InChI

1S/C62H90N13O14P.Co.2H2O/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;2*1H2/q;+3;;/p-3

InChIKey

WBSXYJYELWQLCJ-UHFFFAOYSA-K

Smiles

Cc1cc2c(cc1C)n(cn2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC\4(C(C5C6(C(C(C(=N6)/C(=C\7/C(C(C(=N7)/C=C\8/C(C(C(=N8)/C(=C4\[N-]5)/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.O.[OH-].[Co+3]