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Substance Name: Cyanocobalamin-e-monocarboxylic acid
RN: 26264-28-8
UNII: JZ7S5USX27
InChIKey: KEKAGBDRPDSHOA-UVKKECPRSA-L

Molecular Formula

  • C63-H87-Co-N13-O15-P

Molecular Weight

  • 1356.3633
 
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Names and Synonyms

Name of Substance

  • Cyanocobalamin-e-monocarboxylic acid

Synonyms

  • Cncb-e-carboxylic acid
  • UNII-JZ7S5USX27

Systematic Name

  • Cobinic acid-abcdg-pentamide, cyanide, dihydrogen phosphate (ester), inner salt, 3'-ester with 5,6-dimethyl-1-alpha-D-ribofuranosyl-1H-benzimidazole

Registry Numbers

CAS Registry Number

  • 26264-28-8

FDA UNII

  • JZ7S5USX27

System Generated Number

  • 0026264288

Structure Descriptors

InChI

1S/C62H89N12O15P.CN.Co/c1-29-20-39-40(21-30(29)2)74(28-69-39)57-52(84)53(41(27-75)87-57)89-90(85,86)88-31(3)26-68-48(81)18-19-59(8)37(22-45(65)78)56-62(11)61(10,25-47(67)80)36(13-16-44(64)77)51(73-62)33(5)55-60(9,24-46(66)79)34(12-15-43(63)76)38(70-55)23-42-58(6,7)35(14-17-49(82)83)50(71-42)32(4)54(59)72-56;1-2;/h20-21,23,28,31,34-37,41,52-53,56-57,75,84H,12-19,22,24-27H2,1-11H3,(H14,63,64,65,66,67,68,70,71,72,73,76,77,78,79,80,81,82,83,85,86);;/q;-1;+3/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56?,57+,59-,60+,61+,62+;;/m1../s1

InChIKey

KEKAGBDRPDSHOA-UVKKECPRSA-L

Smiles

C[C@@H]1CNC(=O)CC[C@]2(C)[C@@H](CC(=O)N)C3[C@@]4(C)[C@@](C)(CC(=O)N)[C@H](CCC(=O)N)C5=N4[Co+3]67([C-]#N)(N8=CN([C@H]9O[C@H](CO)[C@@H](OP(=O)([O-])O1)[C@H]9O)c%10cc(C)c(C)cc8%10)N%11=C([C@@H](CCC(=O)O)C(C)(C)C%11=CC%12=N6C(=C5C)[C@@](C)(CC(=O)N)[C@@H]%12CCC(=O)N)C(=C2[N-]37)C