Coenzyme B12

More details:

• Systematic name

  cobaltic;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-methanidyl-tetrahydrofuran-3,4-diol;[(2R,3S,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] [(1R)-1-methyl-2-[3-[(1R,2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxo-ethyl)-7,12,17-tris(3-amino-3-oxo-propyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]ethyl] phosphate

• SMILES

  [Co+3].[CH2-][C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2C1=NC=NC=2N.CC1(C)[C@H](CCC(N)=O)C2=NC1=CC1=NC(=C(C)C3=N[C@@](C)([C@@H]4[N-]C(=C2C)[C@](C)(CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]2[C@@H](CO)O[C@@H](C2O)N2C=NC5C=C(C)C(C)=CC2=5)[C@H]4CC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]1CCC(N)=O |c:45,t:32,36|

• Std. InChi

  InChI=1S/C62H90N13O14P.C10H12N5O3.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;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/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);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;-1;+3/p-2/t31-,34-,35-,36-,37+,41-,52?,53-,56-,57+,59-,60+,61+,62+;4-,6-,7-,10-;/m11./s1

• Std. InChIKey

  OAJLVMGLJZXSGX-RQKYJTTQSA-L

• Cite this record

  CSID:103881410, http://www.chemspider.com/Chemical-Structure.103881410.html (accessed 19:02, Apr 19, 2024)