Aquacobalamin

Molecular Formula: C₆₂H₉₁CoN₁₃O₁₅P⁺²

InChI: InChI=1/C62H90N13O14P.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;;/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);;1H2/q;+3;/p-1/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1/fC62H88N13O14P.Co.H3O/h69H,63-68H2;;1H/q-2;m;+1/b42-23-,54-32-,55-33-;;

InChIKey: InChIKey=YOZNUFWCRFCGIH-FISLLHNFDQ
SMILES: CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[OH3+].[Co+3]

Names:
    Aquacobalamin
    Aquacob(III)alamin
    CHEBI:15852
    Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-aquacobamide
    vitamin B-12a
    13422-52-1

Registries:
    PubChem CID 5460193
    PubChem ID 8145106