precorrin-3B

Properties Image MNX_ID MNXM1367114 reference chebi:77870 formula C43H44N4O17 global charge -6 mol weight 888.836 InChIKey KJHZYYJBHKAUHS-NXWQJPGNSA-H InChI InChI=1S/C43H50N4O17/c1-40(17-37(60)61)23(6-10-33(52)53)28-15-27-21(12-35(56)57)19(4-8-31(48)49)25(44-27)14-26-20(5-9-32(50)51)22(13-36(58)59)39(46-26)42(3,63)43-41(2,18-38(62)64-43)24(7-11-34(54)55)29(47-43)16-30(40)45-28/h15-16,23-24,44,46-47,63H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/p-6/b28-15-,29-16-/t23-,24-,40+,41+,42+,43-/m1/s1 SMILES C[C@]1(O)C2=C(CC(=O)[O-])C(CCC(=O)[O-])=C(CC3=C(CCC(=O)[O-])C(CC(=O)[O-])=C(/C=C4\[NH+]=C(/C=C5\N[C@]16OC(=O)C[C@@]6(C)[C@@H]5CCC(=O)[O-])[C@@](C)(CC(=O)[O-])[C@@H]4CCC(=O)[O-])N3)N2 MNX internals InChI (mnx) InChI=1/C43H50N4O17/c1-40(17-37(60)61)23(6-10-33(52)53)28-15-27-21(12-35(56)57)19(4-8-31(48)49)25(44-27)14-26-20(5-9-32(50)51)22(13-36(58)59)39(46-26)42(3,63)43-41(2,18-38(62)64-43)24(7-11-34(54)55)29(47-43)16-30(40)45-28/h15-16,23-24,44,46-47,63H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/b28-15-,29-16-/t23-,24-,40+,41+,42+,43-/m1/s1 SMILES (mnx) [CH3:1][C@:40]1([CH2:17][C:37](=[O:60])[OH:61])[C@H:23]([CH2:6][CH2:10][C:33](=[O:52])[OH:53])/[C:28]2=[CH:15]/[C:27]3=[C:21]([CH2:12][C:35](=[O:56])[OH:57])[C:19]([CH2:4][CH2:8][C:31](=[O:48])[OH:49])=[C:25]([CH2:14][C:26]4=[C:20]([CH2:5][CH2:9][C:32](=[O:50])[OH:51])[C:22]([CH2:13][C:36](=[O:58])[OH:59])=[C:39]([C@:42]([CH3:3])([OH:63])[C@@:43]56[C@@:41]([CH3:2])([CH2:18][C:38](=[O:62])[O:64]5)[C@H:24]([CH2:7][CH2:11][C:34](=[O:54])[OH:55])/[C:29](=[CH:16]/[C:30]1=[N:45]2)[NH:47]6)[NH:46]4)[NH:44]3

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 2 in models (compartimentalized) 4