adenosylcobalamin-[methylmalonyl-CoA mutase]

Properties Image MNX_ID MNXM743793 reference metacycM:B12-Methylmalonyl-CoA-Mutase formula C78H108CoN21O18P*2 global charge 1 mol weight   InChIKey   InChI   SMILES [*]N[C@@H](CC1=CNC=[N+]1[Co-3]123(C[C@H]4O[C@@H](N5C=NC6=C(N)N=CN=C65)[C@H](O)[C@@H]4O)N4C5=C(C)C6=[N+]1C(=CC1=[N+]2C(=C(C)C2=[N+]3[C@@](C)([C@H]4[C@H](CC(N)=O)[C@@]5(C)CCC(=O)NC[C@@H](C)OP(=O)([O-])O[C@H]3[C@@H](O)[C@@H](N4C=[NH+]C5=CC(C)=C(C)C=C54)O[C@@H]3CO)[C@@](C)(CC(N)=O)[C@@H]2CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]1CCC(N)=O)C(C)(C)[C@@H]6CCC(N)=O)C([*])=O MNX internals InChI (mnx) InChI=1/C62H90N13O14P.C10H12N5O3.C8H13N3O.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;1-6(12)8(9-2)3-7-4-10-5-11-7;/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);4-5,8-9H,3H2,1-2H3,(H,10,11);/q;;;+2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;4-,6-,7-,10-;8-;/m110./s1/i;;1+1,2+1; SMILES (mnx) [13CH3:109][C:114]([C@H:116]([CH2:111][C:115]1=[CH:112][N:118]=[CH:113][NH:119]1)[NH:117][13CH3:110])=[O:120].[CH2:91][C@@H:94]1[C@@H:96]([OH:106])[C@@H:97]([OH:107])[C@H:100]([N:105]2[CH:93]=[N:104][C:95]3=[C:98]([NH2:101])[N:102]=[CH:92][N:103]=[C:99]32)[O:108]1.[CH3:1][C:29]1=[CH:20][C:39]2=[C:40]([CH:21]=[C:30]1[CH3:2])[N+:75]([C@@H:57]1[C@H:52]([OH:84])[C@H:53]([O:89][P:90]([OH:85])(=[O:86])[O:88][C@H:31]([CH3:3])[CH2:26][N:69]=[C:49]([CH2:18][CH2:19][C@:59]3([CH3:8])[C@@H:37]([CH2:22][C:46](=[NH:66])[OH:80])[C@@H:56]4[C@@:62]5([CH3:11])[C@@:61]([CH3:10])([CH2:25][C:48](=[NH:68])[OH:82])[C@H:36]([CH2:14][CH2:17][C:45](=[NH:65])[OH:79])[C:51](=[C:33]([CH3:5])[C:55]6=[N:71][C:38](=[CH:23][C:42]7=[N:72][C:50](=[C:32]([CH3:4])[C:54]3=[N:73]4)[C@@H:35]([CH2:13][CH2:16][C:44](=[NH:64])[OH:78])[C:58]7([CH3:6])[CH3:7])[C@@H:34]([CH2:12][CH2:15][C:43](=[NH:63])[O-:77])[C@:60]6([CH3:9])[CH2:24][C:47](=[NH:67])[OH:81])[NH:74]5)[OH:83])[C@@H:41]([CH2:27][OH:76])[O:87]1)=[CH:28][NH:70]2.[Co+2:121]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 4 in models (compartimentalized) 0