(5R,7R,8R)-5,7,8-trihydroxy-3-oxononanoyl-[BryA polyketide synthase]

Properties Image MNX_ID MNXM744057 reference metacycM:Trihydroxy-3-Oxononanoyl-BryA-PKS formula C23H39N3O13PS*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@@H](O)[C@@H](C)O)C([*])=O MNX internals InChI (mnx) InChI=1/C25H46N3O13PS/c1-15(29)19(26-5)13-40-42(38,39)41-14-25(3,4)23(36)24(37)28-7-6-21(34)27-8-9-43-22(35)12-18(32)10-17(31)11-20(33)16(2)30/h16-17,19-20,23,26,30-31,33,36H,6-14H2,1-5H3,(H,27,34)(H,28,37)(H,38,39)/t16-,17+,19+,20-,23+/m1/s1/i1+1,5+1 SMILES (mnx) [13CH3:1][C:15]([C@H:19]([CH2:13][O:40][P:42]([OH:38])(=[O:39])[O:41][CH2:14][C:25]([CH3:3])([CH3:4])[C@H:23]([C:24](=[N:28][CH2:7][CH2:6][C:21](=[N:27][CH2:8][CH2:9][S:43][C:22]([CH2:12][C:18]([CH2:10][C@@H:17]([CH2:11][C@H:20]([C@@H:16]([CH3:2])[OH:30])[OH:33])[OH:31])=[O:32])=[O:35])[OH:34])[OH:37])[OH:36])[NH:26][13CH3:5])=[O:29]

Parent-child relations graph

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