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Substance Name: 8-epi-Cyanocobalamin
RN: 41325-63-7
UNII: 1NLZ726SN2
InChIKey: FDJOLVPMNUYSCM-KYGGNWNPSA-L

Molecular Formula

  • C63-H89-Co-N14-O14-P

Molecular Weight

  • 1356.3871
 
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Names and Synonyms

Name of Substance

  • 8-epi-Cyanocobalamin

Synonyms

  • 8-epi-Cyanocobalamin
  • 8-epi-Cyanocobalamin (constituent of cyanocobalamin) [DSC]
  • 8-Epicobalamine
  • Cobinamide, Co-(cyano-kappaC)-, dihydrogen phosphate (ester), inner salt, 3'-ester with (5,6-dimethyl-1-alpha-D-ribofuranosyl-1H-benzimidazole-kappaN3), (8beta)-
  • Cyano-8-epicobalamin
  • UNII-1NLZ726SN2

Registry Numbers

CAS Registry Number

  • 41325-63-7

FDA UNII

  • 1NLZ726SN2

System Generated Number

  • 0041325637

Structure Descriptors

InChI

1S/C62H90N13O14P.CN.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;1-2;/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;+3/p-2/t31-,34+,35-,36-,37+,41-,52-,53-,56?,57+,59-,60+,61+,62+;;/m1../s1

InChIKey

FDJOLVPMNUYSCM-KYGGNWNPSA-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@@]([C@H]1CCC(=O)N)(C)CC(=O)N)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