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Substance Name: Hydroxocobalamin acetate [JAN]
RN: 22465-48-1
UNII: S535M27N3Q
InChIKey: XVRCTDQUXAWPBW-FBTIOKFQSA-K

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C64-H91-Co-N13-O16-P

Molecular Weight

  • 1406.4197
 
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Names and Synonyms

Name of Substance

  • Acetatocobalamin
  • Hydroxocobalamin acetate
  • Hydroxocobalamin acetate [JAN]

Synonyms

  • Acetatocobalamin
  • Co(Acetato-kappaO)cobinamide dihydrogen phosphate (ester), inner salt, 3'-ester with (5,6-dimethyl-1-alpha-D-ribofuranosyl-1H-benzimidazole-kappaN3)
  • Cobalamin, acetato- (6CI)
  • EINECS 245-019-7
  • Fresmin S
  • Hydroxocobalamin acetate
  • Hydroxocobalamine acetate
  • Twelvmin
  • UNII-S535M27N3Q

Systematic Names

  • Acetatocobalamin
  • Cobinamide, acetate (salt) hydroxide, dihydrogen phosphate (ester), inner salt, 3'-ester with 5,6-dimethyl-1-alpha-D-ribofuranosylbenzimidazole
  • Cobinamide, Co(acetato-kappaO)-, dihydrogen phosphate (ester), inner salt, 3'-ester with (5,6-dimethyl-1-alpha-D-ribofuranosyl-1H-benzimidazole-kappaN3)

Registry Numbers

CAS Registry Number

  • 22465-48-1

FDA UNII

  • S535M27N3Q

System Generated Number

  • 0022465481

Structure Descriptors

InChI

1S/C62H90N13O14P.C2H4O2.Co.H2O/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(3)4;;/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);1H3,(H,3,4);;1H2/q;;+3;/p-3/t31-,34-,35-,36-,37+,41-,52-,53-,56?,57+,59-,60+,61+,62+;;;/m1.../s1

InChIKey

XVRCTDQUXAWPBW-FBTIOKFQSA-K

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)[OH-].CC(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 2gm/kg (2000mg/kg)   Drugs in Japan Vol. 6, Pg. 622, 1982.