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Substance Name: 7beta,8beta-Lactocyanocobalamin
RN: 23208-66-4
UNII: 242U2IU17O
InChIKey: OJSKLTTYSHGOIF-POORCIQWSA-L

Molecular Formula

  • C63-H86-Co-N13-O15-P

Molecular Weight

  • 1355.3554
 
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Names and Synonyms

Name of Substance

  • 7beta,8beta-Lactocyanocobalamin

Synonyms

  • 7beta,8beta-Lactocyanocobalamin
  • 7beta,8beta-Lactocyanocobalamin (constituent of cyanocobalamin) [DSC]
  • Cobinic acid-abdeg-pentaamide, 8-hydroxy-, cyanide hydroxide, dihydrogen phosphate (ester), inner salt, gamma-lactone, 3'-ester with 5,6-dimethyl-1-alpha-D-ribofuranosylbenzimidazole
  • Cobinic acid-abdeg-pentamide, Co-(cyano-kappaC)-8-hydroxy-, C,8-lactone, dihydrogen phosphate (ester), inner salt, 3'-ester with (5,6-dimethyl-1-alpha-D-ribofuranosyl-1H-benzimidazole-kappaN3), (8beta)-
  • UNII-242U2IU17O
  • Vitamin B12 c-lactone

Registry Numbers

CAS Registry Number

  • 23208-66-4

FDA UNII

  • 242U2IU17O

System Generated Number

  • 0023208664

Structure Descriptors

InChI

1S/C62H87N12O15P.CN.Co/c1-29-20-37-38(21-30(29)2)74(28-69-37)56-51(83)52(39(27-75)86-56)89-90(84,85)88-31(3)26-68-47(81)17-18-58(8)36(22-45(66)79)55-61(11)59(9,24-46(67)80)35(13-15-43(64)77)50(73-61)33(5)54-60(10)25-48(82)87-62(60,19-16-44(65)78)41(71-54)23-40-57(6,7)34(12-14-42(63)76)49(70-40)32(4)53(58)72-55;1-2;/h20-21,23,28,31,34-36,39,51-52,55-56,75,83H,12-19,22,24-27H2,1-11H3,(H13,63,64,65,66,67,68,70,71,72,73,76,77,78,79,80,81,84,85);;/q;-1;+3/p-2/t31-,34-,35-,36+,39-,51-,52-,55?,56+,58-,59+,60-,61+,62+;;/m1../s1

InChIKey

OJSKLTTYSHGOIF-POORCIQWSA-L

Smiles

Cc1cc2c(cc1C)N3C=[N]2[Co+3]456([N-]7C8[C@@H]([C@](C7=C(C9=[N]4C(=CC1=[N]5C(=C(C2=[N]6[C@@]8([C@@]([C@@H]2CCC(=O)N)(C)CC(=O)N)C)C)[C@@]2([C@]1(OC(=O)C2)CCC(=O)N)C)C([C@@H]9CCC(=O)N)(C)C)C)(CCC(=O)NC[C@H](OP(=O)(O[C@@H]1[C@H](O[C@H]3[C@@H]1O)CO)[O-])C)C)CC(=O)N)[CH-]#N