Co-precorrin-6B

Properties Image MNX_ID MNXM733197 reference chebi:72780 formula C44H47CoN4O16 global charge -7 mol weight 946.805 InChIKey RFBIUXAOZAPWCC-RDKWKEIWSA-E InChI InChI=1S/C44H56N4O16.Co/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39;/h17,23,25,39H,6-16,18-20H2,1-5H3,(H9,45,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64);/q;+2/p-9/t23-,25+,39-,40-,41+,42+,43+,44+;/m1./s1 SMILES C[C@]1(CC(=O)[O-])C(CCC(=O)[O-])=C2C[C@@]3(C)C(CC(=O)[O-])=C(CCC(=O)[O-])C4=[N+]3[Co-2]35N6C(=CC1=[N+]23)[C@@H](CCC(=O)[O-])[C@](C)(CC(=O)[O-])[C@]6(C)[C@H]1[C@H](CC(=O)[O-])[C@@](C)(CCC(=O)[O-])C(=[N+]15)C4 MNX internals InChI (mnx) InChI=1/C44H56N4O16.Co/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39;/h17,23,25,39H,6-16,18-20H2,1-5H3,(H9,45,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64);/q;+2/t23-,25+,39-,40-,41+,42+,43+,44+;/m1./s1 SMILES (mnx) [CH3:1][C@@:40]1([CH2:13][CH2:12][C:34](=[O:55])[OH:56])[C@@H:25]([CH2:15][C:36](=[O:59])[OH:60])[C@@H:39]2[C@@:44]3([CH3:5])[C@@:42]([CH3:3])([CH2:20][C:38](=[O:63])[OH:64])[C@H:23]([CH2:8][CH2:11][C:33](=[O:53])[OH:54])[C:27](=[CH:17][C:30]4=[NH+:45][C:28](=[C:22]([CH2:7][CH2:10][C:32](=[O:51])[OH:52])[C@:41]4([CH3:2])[CH2:19][C:37](=[O:61])[OH:62])[CH2:18][C@@:43]4([CH3:4])[C:24]([CH2:14][C:35](=[O:57])[OH:58])=[C:21]([CH2:6][CH2:9][C:31](=[O:49])[OH:50])[C:26](=[N:47]4)[CH2:16][C:29]1=[N:46]2)[N-:48]3.[Co+2:65]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 5 in models (compartimentalized) 4