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Substance Name: Cobalamin
RN: 13408-78-1
UNII: 8406EY2OQA
InChIKey: NSLAUEAQDBERRV-UHFFFAOYSA-L

Molecular Formula

  • C62-H88-Co-N13-O14-P

Molecular Weight

  • 1333.3928
 
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Names and Synonyms

Name of Substance

  • Cobalamin

Synonyms

  • Cobalamin
  • EINECS 236-500-2
  • UNII-8406EY2OQA

Systematic Names

  • Cobalamin (1+)
  • Cobinamide, hydroxide, ion(1+), dihydrogen phosphate (ester), inner salt, 3'-ester with (5,6-dimethyl-1-alpha-D-ribofuranosyl-1H-benzimidazole-kappaN3)

Registry Numbers

CAS Registry Number

  • 13408-78-1

FDA UNII

  • 8406EY2OQA

System Generated Number

  • 0013408781

Structure Descriptors

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

NSLAUEAQDBERRV-UHFFFAOYSA-L

Smiles

[Co+3].C(C(N)=O)C[C@@H]1[C@@](CC(N)=O)([C@@]2(N=C1C(=C1[C@@]([C@@H](C(=N1)C=C1N=C(C(=C3[C@@](CCC(NC[C@@H](C)OP(O[C@@H]4[C@@H](O)[C@@H](O[C@@H]4CO)n4cnc5c4cc(c(c5)C)C)([O-])=O)=O)([C@@H](CC(N)=O)[C@@H]2[N-]3)C)C)[C@@H](C1(C)C)CCC(N)=O)CCC(N)=O)(CC(N)=O)C)C)C)C