Cyanocobalamin-b-monocarboxylic acid
[CAS# 38218-77-8]

Identification

• Name: Cyanocobalamin-b-monocarboxylic acid
• Synonyms: Cobinic Acid-Acdeg-Pentamide, Cyanide, Dihydrogen Phosphate (Ester), Inner Salt, 3'-Ester With 5,6-Dimethyl-1-Alpha-D-Ribofuranosyl-1H-Benzimidazole; Cyanocobalamin-B-Monocarboxylic Acid
• Molecular Formula: C₆₃H₈₇CoN₁₃O₁₅P
• Molecular Weight: 1356.37
• CAS Registry Number: 38218-77-8
• SMILES: [Co+3].N1=C6C(C(C1(C2N=C(C(C2CC(=O)N)(CCC(=O)NCC(O[P](OC3C(O)C(OC3CO)[N]5C4=CC(=C(C=C4N=C5)C)C)([O-])=O)C)C)C(=C8[N-]C(=CC7=NC(=C6C)C(C7CCC(=O)N)(CC(=O)N)C)C(C8CCC(=O)N)(C)C)C)C)(CC(=O)N)C)CCC(=O)O.N#[C-]
• InChI: 1S/C62H89N12O15P.CN.Co/c1-29-20-39-40(21-30(29)2)74(28-69-39)57-52(84)53(41(27-75)87-57)89-90(85,86)88-31(3)26-68-48(81)18-19-59(8)37(22-45(65)78)56-62(11)61(10,25-47(67)80)36(14-17-49(82)83)51(73-62)33(5)55-60(9,24-46(66)79)34(12-15-43(63)76)38(70-55)23-42-58(6,7)35(13-16-44(64)77)50(71-42)32(4)54(59)72-56;1-2;/h20-21,23,28,31,34-37,41,52-53,56-57,75,84H,12-19,22,24-27H2,1-11H3,(H14,63,64,65,66,67,68,70,71,72,73,76,77,78,79,80,81,82,83,85,86);;/q;-1;+3/p-2
• InChIKey: CGXULFRVUMZMFQ-UHFFFAOYSA-L