precorrin-2

Properties Image MNX_ID MNXM1372006 reference chebi:58827 formula C42H41N4O16 global charge -7 mol weight 857.802 InChIKey OQIIYZQTTMKFAU-ZNLOQLQNSA-G InChI InChI=1S/C42H48N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h14-16,23-24,43-45H,3-13,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/p-7/b29-14-,31-15-,32-16-/t23-,24-,41+,42+/m1/s1 SMILES C[C@@]1(CC(=O)[O-])/C2=C/C3=C(CC(=O)[O-])C(CCC(=O)[O-])=C(CC4=C(CCC(=O)[O-])C(CC(=O)[O-])=C(/C=C5\[NH2+]/C(=C\C(=N2)[C@H]1CCC(=O)[O-])[C@@](C)(CC(=O)[O-])[C@@H]5CCC(=O)[O-])N4)N3 MNX internals InChI (mnx) InChI=1/C42H48N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h14-16,23-24,43-45H,3-13,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/b29-14-,31-15-,32-16-/t23-,24-,41+,42+/m1/s1 SMILES (mnx) [CH3:1][C@:41]1([CH2:17][C:39](=[O:59])[OH:60])[C@H:23]([CH2:5][CH2:9][C:35](=[O:51])[OH:52])/[C:29]2=[CH:14]/[C:27]3=[C:21]([CH2:11][C:37](=[O:55])[OH:56])[C:19]([CH2:3][CH2:7][C:33](=[O:47])[OH:48])=[C:25]([CH2:13][C:26]4=[C:20]([CH2:4][CH2:8][C:34](=[O:49])[OH:50])[C:22]([CH2:12][C:38](=[O:57])[OH:58])=[C:28](/[CH:15]=[C:31]5/[C@@:42]([CH3:2])([CH2:18][C:40](=[O:61])[OH:62])[C@H:24]([CH2:6][CH2:10][C:36](=[O:53])[OH:54])[C:30](=[N:46]5)/[CH:16]=[C:32]/1[NH:45]2)[NH:44]4)[NH:43]3

Parent-child relations graph

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