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Reference substances

Reference substances

IUPAC name:
cyanocobalamin

Inventory

EC number:
200-680-0
EC name:
Cyanocobalamin
CAS number:
68-19-9
CAS number:
68-19-9
Synonyms
Names:
Vitamin B12
cyanocobalamin

Molecular and structural information

Molecular formula:
C63H88CoN14O14P
Molecular weight:
1 355.365
SMILES notation:
CC(CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)[C@H]2N=C1\C(=C\3/N=C(\C=C/4\N=C(\C(=C/5\[C@@H](CCC(=O)N)[C@](C)(CC(=O)N)[C@@]2(C)N5[Co+]C#N)\C)[C@@](C)(CC(=O)N)[C@@H]4CCC(=O)N)C(C)(C)[C@@H]3CCC(=O)N)\C)OP(=O)([O-])O[C@H]6[C@@H](O)[C@H](O[C@@H]6CO)n7cnc8cc(C)c(C)cc78
InChl:
InChI=1/C62H90N13O14P.CN.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;/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);;/q;;+2/p-2/rC63H89CoN14O14P/c1-30-20-40-41(21-31(30)2)77(29-73-40)58-53(87)54(42(27-79)90-58)92-93(88,89)91-32(3)26-72-50(86)18-19-60(8)38(22-47(69)83)57-63(11)62(10,25-49(71)85)37(14-17-46(68)82)52(78(63)64-28-65)34(5)56-61(9,24-48(70)84)35(12-15-44(66)80)39(74-56)23-43-59(6,7)36(13-16-45(67)81)51(75-43)33(4)55(60)76-57/h20-21,23,29,32,35-38,42,53-54,57-58,79,87H,12-19,22,24-27H2,1-11H3,(H2,66,80)(H2,67,81)(H2,68,82)(H2,69,83)(H2,70,84)(H2,71,85)(H,72,86)(H,88,89)/q+1/p-1
Structural formula:
Chemical structure

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