hydroxocobalamin acetate
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InChI :InChI=1/C62H90N13O14P.C2H4O2.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(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);/p-2/t31?,34-,35?,36-,37?,41-,52-,53-,56?,57+,59-,60+,61+,62+;;/m1../s1
Std.InChI: InChI=1S/C62H90N13O14P.C2H4O2.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(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);/p-2/t31?,34-,35?,36-,37?,41-,52-,53-,56?,57+,59-,60+,61+,62+;;/m1../s1
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InChIKey :JEINOAHBVLNVDD-HZKQTNSMBU
Std.InChIKey: JEINOAHBVLNVDD-FIJLCNGJSA-L
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SMILES :[Co].O=C(O)C.O=C(N)C[C@@]8(C=1\N=C(\C=C7/N=C(/C(=C3\[N-]C([C@@]2(/N=C(/C=1C)[C@@H](CCC(=O)N)[C@@]2(CC(=O)N)C)C)C(CC(=O)N)[C@@]3(C)CCC(=O)NCC(OP([O-])(=O)O[C@@H]6[C@H](O[C@H](n5cnc4cc(c(cc45)C)C)[C@@H]6O)CO)C)C)C(CCC(=O)N)C7(C)C)[C@H]8CCC(=O)N)C
MDL: MFCD00082532