Cob(I)alamin

CAS Registry Number®

18534-66-2
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CAS Name

Cob(I)alamin

Molecular Formula

C62H89CoN13O14P

Cite this Page

Cob(I)alamin.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=18534-66-2 (retrieved 2024-05-05) (CAS RN: 18534-66-2).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C62H90N13O14P.Co/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);/q;+1/p-1

InChIKey

InChIKey=OMAOKVYASDIYQG-UHFFFAOYSA-M

SMILES

CC12[N]=3[Co+]45[N-]6C1C(CC(N)=O)C(CCC(NCC(OP(OC7C(CO)OC(C7O)N8C=9C(N=C8)=CC(C)=C(C)C9)(=O)O)C)=O)(C)C6=C(C)C%10=[N]4C(=CC%11=[N]5C(=C(C)C3C(CCC(N)=O)C2(CC(N)=O)C)C(CC(N)=O)(C)C%11CCC(N)=O)C(C)(C)C%10CCC(N)=O

Canonical SMILES

O=C(N)CCC1C=2C=C3[N]4=C(C(=C5[N-]6C(C(CC(=O)N)C5(C)CCC(=O)NCC(OP(=O)(O)OC7C(O)C(OC7CO)N8C=NC=9C=C(C(=CC98)C)C)C)C%10([N]%11=C(C(=C([N]2[Co+]4%116)C1(C)CC(=O)N)C)C(CCC(=O)N)C%10(C)CC(=O)N)C)C)C(CCC(=O)N)C3(C)C

Other Names for this Substance

  • Cobinamide-Co(I), dihydrogen phosphate (ester), 3′-ester with 5,6-dimethyl-1-α-D-ribofuranosyl-1H-benzimidazole
  • Cobinamide, hydride hydroxide, dihydrogen phosphate (ester), inner salt, 3′-ester with 5,6-dimethyl-1-α-D-ribofuranosylbenzimidazole
  • Cobalamin, hydrido-
  • Vitamin B12s
  • Hydridocobalamin

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Deleted or Replaced CAS Registry Numbers

22579-91-5, 28299-55-0, 55703-24-7, 72672-90-3, 75399-56-3, 84259-73-4

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