a (2E,5R,7S)-5,7-dihydroxy-8-{2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamido}-4,4-dimethyloct-2-enoyl-[PedF polyketide synthase]

Properties Image MNX_ID MNXM743979 reference metacycM:PedF-intermediate-2 formula C34H56N4O14PS*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(C)(C)[C@H](O)C[C@H](O)CNC(=O)C[C@@]1(O)CC(=C)[C@@H](C)[C@@H](C)O1)C([*])=O MNX internals InChI (mnx) InChI=1/C36H63N4O14PS/c1-22-17-36(49,54-25(4)23(22)2)18-30(45)40-19-26(42)16-28(43)34(5,6)12-10-31(46)56-15-14-38-29(44)11-13-39-33(48)32(47)35(7,8)21-53-55(50,51)52-20-27(37-9)24(3)41/h10,12,23,25-28,32,37,42-43,47,49H,1,11,13-21H2,2-9H3,(H,38,44)(H,39,48)(H,40,45)(H,50,51)/b12-10+/t23-,25-,26+,27+,28-,32+,36-/m1/s1/i3+1,9+1 SMILES (mnx) [CH2:1]=[C:22]1[CH2:17][C@@:36]([CH2:18][C:30](=[N:40][CH2:19][C@H:26]([CH2:16][C@H:28]([C:34]([CH3:5])([CH3:6])/[CH:12]=[CH:10]/[C:31](=[O:46])[S:56][CH2:15][CH2:14][N:38]=[C:29]([CH2:11][CH2:13][N:39]=[C:33]([C@@H:32]([C:35]([CH3:7])([CH3:8])[CH2:21][O:53][P:55]([OH:50])(=[O:51])[O:52][CH2:20][C@@H:27]([C:24]([13CH3:3])=[O:41])[NH:37][13CH3:9])[OH:47])[OH:48])[OH:44])[OH:43])[OH:42])[OH:45])([OH:49])[O:54][C@H:25]([CH3:4])[C@@H:23]1[CH3:2]

Parent-child relations graph

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