Cob(I)yrinate diamide

Properties Image MNX_ID MNXM741369 reference seedM:cpd03915 formula C45H55CoN6O12 global charge -6 mol weight 930.898 InChIKey HLUWIPQEJAQVQE-NVMVLMIQSA-G InChI InChI=1S/C45H62N6O12.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;/h18,24-26,40H,9-17,19-20H2,1-8H3,(H11,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+1/p-7/b28-18-;/t24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1 SMILES CC1=C2N3C(=C(CCC(=O)[O-])[C@]2(C)CC(N)=O)C=C2[N+]4=C(C(C)=C5N6[C@H]([C@H](CC(=O)[O-])[C@@]5(C)CCC(=O)[O-])[C@]5(C)[N+](=C1[C@@H](CCC(=O)[O-])[C@]5(C)CC(N)=O)[Co-3]364)[C@@H](CCC(=O)[O-])C2(C)C MNX internals InChI (mnx) InChI=1/C45H62N6O12.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;/h18,24-26,40H,9-17,19-20H2,1-8H3,(H11,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+1/b28-18-;/t24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1 SMILES (mnx) [CH3:1][C:21]1=[C:36]2[C@@H:24]([CH2:10][CH2:13][C:32](=[O:56])[OH:57])[C:41]([CH3:3])([CH3:4])/[C:28](=[CH:18]/[C:27]3=[C:23]([CH2:9][CH2:12][C:31](=[O:54])[OH:55])[C@:43]([CH3:6])([CH2:19][C:29]([NH-:46])=[O:52])[C:39](=[N:48]3)[C:22]([CH3:2])=[C:37]3[C@@H:25]([CH2:11][CH2:14][C:33](=[O:58])[OH:59])[C@:44]([CH3:7])([CH2:20][C:30](=[NH2+:47])[OH:53])[C@:45]([CH3:8])([C@H:40]4[C@H:26]([CH2:17][C:35](=[O:62])[OH:63])[C@@:42]([CH3:5])([CH2:16][CH2:15][C:34](=[O:60])[OH:61])[C:38]1=[N:50]4)[NH:51]3)[NH:49]2.[Co+:64]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 6 in models (compartimentalized) 2