precorrin-5

Properties Image MNX_ID MNXM729931 reference chebi:77871 formula C45H47N4O17 global charge -7 mol weight 915.882 InChIKey OUPXZNRNMLYOGK-FNFWWFRLSA-G InChI InChI=1S/C45H54N4O17/c1-21(50)45-40-26(15-37(61)62)41(2,13-12-35(57)58)30(47-40)16-27-22(6-9-32(51)52)25(14-36(59)60)44(5,48-27)18-29-23(7-10-33(53)54)42(3,19-38(63)64)31(46-29)17-28(49-45)24(8-11-34(55)56)43(45,4)20-39(65)66/h17,24,49H,6-16,18-20H2,1-5H3,(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)/p-7/b28-17-/t24-,41-,42+,43+,44+,45?/m1/s1 SMILES CC(=O)C12N/C(=C\C3=[NH+]C(=C(CCC(=O)[O-])[C@]3(C)CC(=O)[O-])C[C@]3(C)N=C(CC4=NC1=C(CC(=O)[O-])[C@@]4(C)CCC(=O)[O-])C(CCC(=O)[O-])=C3CC(=O)[O-])[C@@H](CCC(=O)[O-])[C@]2(C)CC(=O)[O-] MNX internals InChI (mnx) InChI=1/C45H54N4O17/c1-21(50)45-40-26(15-37(61)62)41(2,13-12-35(57)58)30(47-40)16-27-22(6-9-32(51)52)25(14-36(59)60)44(5,48-27)18-29-23(7-10-33(53)54)42(3,19-38(63)64)31(46-29)17-28(49-45)24(8-11-34(55)56)43(45,4)20-39(65)66/h17,24,49H,6-16,18-20H2,1-5H3,(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)/b28-17-/t24-,41-,42+,43+,44+,45?/m1/s1 SMILES (mnx) [CH3:1][C:21]([C:45]12[C:40]3=[C:26]([CH2:15][C:37](=[O:61])[OH:62])[C@@:41]([CH3:2])([CH2:13][CH2:12][C:35](=[O:57])[OH:58])[C:30](=[N:47]3)[CH2:16][C:27]3=[N:48][C@@:44]([CH3:5])([CH2:18][C:29]4=[C:23]([CH2:7][CH2:10][C:33](=[O:53])[OH:54])[C@:42]([CH3:3])([CH2:19][C:38](=[O:63])[OH:64])[C:31](=[N:46]4)/[CH:17]=[C:28](/[C@@H:24]([CH2:8][CH2:11][C:34](=[O:55])[OH:56])[C@:43]1([CH3:4])[CH2:20][C:39](=[O:65])[OH:66])[NH:49]2)[C:25]([CH2:14][C:36](=[O:59])[OH:60])=[C:22]3[CH2:6][CH2:9][C:32](=[O:51])[OH:52])=[O:50]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 4 in models (compartimentalized) 3