3-acetyl-(3,5R,7R,8R)-3,5,7,8-tetrahydroxynonanoyl-[BryA polyketide synthase]

Properties Image MNX_ID MNXM743749 reference metacycM:3-Ac-Tetrahydroxynonanoyl-BryA-PKS formula C25H42N3O15PS*2 global charge -2 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)(CC(=O)[O-])C[C@H](O)C[C@@H](O)[C@@H](C)O)C([*])=O MNX internals InChI (mnx) InChI=1/C27H50N3O15PS/c1-16(31)19(28-5)14-44-46(42,43)45-15-26(3,4)24(39)25(40)30-7-6-21(35)29-8-9-47-23(38)13-27(41,12-22(36)37)11-18(33)10-20(34)17(2)32/h17-20,24,28,32-34,39,41H,6-15H2,1-5H3,(H,29,35)(H,30,40)(H,36,37)(H,42,43)/t17-,18-,19+,20-,24+,27?/m1/s1/i1+1,5+1 SMILES (mnx) [13CH3:1][C:16]([C@H:19]([CH2:14][O:44][P:46]([OH:42])(=[O:43])[O:45][CH2:15][C:26]([CH3:3])([CH3:4])[C@H:24]([C:25](=[N:30][CH2:7][CH2:6][C:21](=[N:29][CH2:8][CH2:9][S:47][C:23]([CH2:13][C:27]([CH2:11][C@@H:18]([CH2:10][C@H:20]([C@@H:17]([CH3:2])[OH:32])[OH:34])[OH:33])([CH2:12][C:22](=[O:36])[OH:37])[OH:41])=[O:38])[OH:35])[OH:40])[OH:39])[NH:28][13CH3:5])=[O:31]

Parent-child relations graph

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