Glutathionylcobalamin
[CAS# 129128-04-7]

Identification

• Name: Glutathionylcobalamin
• Synonyms: Glutathionylcobalamin; Gs-Cbl
• Molecular Formula: C₇₂H₁₀₄CoN₁₆O₂₀PS
• Molecular Weight: 1635.68
• CAS Registry Number: 129128-04-7
• SMILES: [Co+3].N1=C2C(C(C1(C5[N-]C(=C(C4=NC(=CC3=NC(=C2C)C(C3CCC(=O)N)(CC(=O)N)C)C(C4CCC(=O)N)(C)C)C)C(C5CC(=O)N)(CCC(=O)NCC(O[P](OC6C(O)C(OC6CO)[N]8C7=CC(=C(C=C7N=C8)C)C)([O-])=O)C)C)C)(CC(=O)N)C)CCC(=O)N.C([S-])C(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O
• InChI: 1S/C62H90N13O14P.C10H17N3O6S.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;11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;/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);5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);/q;;+3/p-3
• InChIKey: NZRCMFDUKLMQKD-UHFFFAOYSA-K