Cobalamin

CAS Registry Number®

13408-78-1

CAS Name

Cobalamin

Molecular Formula

C62H88CoN13O14P

Cite this Page

Cobalamin.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=13408-78-1 (retrieved 2024-11-25) (CAS RN: 13408-78-1).  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;+3/p-2

InChIKey

InChIKey=NSLAUEAQDBERRV-UHFFFAOYSA-L

SMILES

CC12[N]=3[Co+3]456[N-]7C1C(CC(N)=O)C(C)(C7=C(C)C8=[N]4C(=CC9=[N]5C(=C(C)C3C(CCC(N)=O)C2(CC(N)=O)C)C(CC(N)=O)(C)C9CCC(N)=O)C(C)(C)C8CCC(N)=O)CCC(=O)NCC(C)OP(=O)([O-])OC%10C(O)C(N%11C=[N]6C=%12C%11=CC(C)=C(C)C%12)OC%10CO

Canonical SMILES

O=C(N)CCC1C=2C=C3[N]4=C(C(=C5[N-]6C7C(CC(=O)N)C5(C)CCC(=O)NCC(OP(=O)([O-])OC8C(O)C(OC8CO)N9C=[N](C=%10C=C(C(=CC%109)C)C)[Co+3]4%116[N]2C(=C(C%12=[N]%11C7(C)C(C)(CC(=O)N)C%12CCC(=O)N)C)C1(C)CC(=O)N)C)C)C(CCC(=O)N)C3(C)C

Other Names for this Substance

  • Cobinamide, dihydrogen phosphate (ester), inner salt, 3′-ester with (5,6-dimethyl-1-α-D-ribofuranosyl-1H-benzimidazole-κN3), ion(1+)
  • Cobinamide, hydroxide, ion(1+), dihydrogen phosphate (ester), inner salt, 3′-ester with 5,6-dimethyl-1-α-D-ribofuranosylbenzimidazole
  • Cobinamide, hydroxide, ion(1+), dihydrogen phosphate (ester), inner salt, 3′-ester with 5,6-dimethyl-1-α-D-ribofuranosyl-1H-benzimidazole
  • Cobinamide, ion(1+), dihydrogen phosphate (ester), inner salt, 3′-ester with 5,6-dimethyl-1-α-D-ribofuranosyl-1H-benzimidazole
  • Cobalamine

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Deleted or Replaced CAS Registry Numbers

58846-82-5

CAS INSIGHTSTM
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