(5S,6E,11E,13S,15R,16R)-5,13,15,16-tetrahydroxy-11-(2-methoxy-2-oxoethylidene)-8,8-dimethyl-3,9-dioxoheptadec-6-enoyl-[BryB polyketide synthase]

Properties Image MNX_ID MNXM743938 reference metacycM:Monobranched-Heptadecenoyl-BryB-PKS formula C36H57N3O17PS*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)CC(=O)C[C@H](O)/C=C/C(C)(C)C(=O)C/C(=C/C(=O)OC)C[C@H](O)C[C@@H](O)[C@@H](C)O)C([*])=O MNX internals InChI (mnx) InChI=1/C38H64N3O17PS/c1-23(42)29(39-7)21-57-59(54,55)58-22-38(5,6)35(52)36(53)41-12-10-32(49)40-13-14-60-34(51)20-28(46)18-26(44)9-11-37(3,4)31(48)16-25(17-33(50)56-8)15-27(45)19-30(47)24(2)43/h9,11,17,24,26-27,29-30,35,39,43-45,47,52H,10,12-16,18-22H2,1-8H3,(H,40,49)(H,41,53)(H,54,55)/b11-9+,25-17+/t24-,26-,27+,29+,30-,35+/m1/s1/i1+1,7+1 SMILES (mnx) [13CH3:1][C:23]([C@H:29]([CH2:21][O:57][P:59]([OH:54])(=[O:55])[O:58][CH2:22][C:38]([CH3:5])([CH3:6])[C@H:35]([C:36](=[N:41][CH2:12][CH2:10][C:32](=[N:40][CH2:13][CH2:14][S:60][C:34]([CH2:20][C:28]([CH2:18][C@@H:26](/[CH:9]=[CH:11]/[C:37]([CH3:3])([CH3:4])[C:31]([CH2:16]/[C:25]([CH2:15][C@@H:27]([CH2:19][C@H:30]([C@@H:24]([CH3:2])[OH:43])[OH:47])[OH:45])=[CH:17]/[C:33](=[O:50])[O:56][CH3:8])=[O:48])[OH:44])=[O:46])=[O:51])[OH:49])[OH:53])[OH:52])[NH:39][13CH3:7])=[O:42]

Parent-child relations graph

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