tetraketide-[rifamycin PKS]

Properties Image MNX_ID MNXM12893 reference metacycM:Rifamycin-Tetraketide-Acps formula C29H42N4O13PS*2 global charge -1 mol weight   InChIKey   InChI   SMILES [*]N[C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(C)C(=O)CC(=O)C(C)C(O)C1=CC(O)=CC(N)=C1)C([*])=O MNX internals InChI (mnx) InChI=1/C31H49N4O13PS/c1-17(27(41)20-11-21(32)13-22(37)12-20)24(38)14-25(39)18(2)30(44)50-10-9-34-26(40)7-8-35-29(43)28(42)31(4,5)16-48-49(45,46)47-15-23(33-6)19(3)36/h11-13,17-18,23,27-28,33,37,41-42H,7-10,14-16,32H2,1-6H3,(H,34,40)(H,35,43)(H,45,46)/t17?,18?,23-,27?,28-/m0/s1/i3+1,6+1 SMILES (mnx) [CH3:1][CH:17]([C:24]([CH2:14][C:25]([CH:18]([CH3:2])[C:30](=[O:44])[S:50][CH2:10][CH2:9][N:34]=[C:26]([CH2:7][CH2:8][N:35]=[C:29]([C@@H:28]([C:31]([CH3:4])([CH3:5])[CH2:16][O:48][P:49]([OH:45])(=[O:46])[O:47][CH2:15][C@@H:23]([C:19]([13CH3:3])=[O:36])[NH:33][13CH3:6])[OH:42])[OH:43])[OH:40])=[O:39])=[O:38])[CH:27]([C:20]1=[CH:11][C:21]([NH2:32])=[CH:13][C:22]([OH:37])=[CH:12]1)[OH:41]

Parent-child relations graph

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