3-acetyl-(5R,7R,8R)-5,7,8-trihydroxynon-2-enoyl-[BryA polyketide synthase]

Properties Image MNX_ID MNXM743750 reference metacycM:3-Ac-Tri-OH-Nonenoyl-BryA-PKS formula C25H40N3O14PS*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)/C=C(\CC(=O)[O-])C[C@H](O)C[C@@H](O)[C@@H](C)O)C([*])=O MNX internals InChI (mnx) InChI=1/C27H48N3O14PS/c1-16(31)20(28-5)14-43-45(41,42)44-15-27(3,4)25(39)26(40)30-7-6-22(35)29-8-9-46-24(38)12-18(11-23(36)37)10-19(33)13-21(34)17(2)32/h12,17,19-21,25,28,32-34,39H,6-11,13-15H2,1-5H3,(H,29,35)(H,30,40)(H,36,37)(H,41,42)/b18-12-/t17-,19+,20+,21-,25+/m1/s1/i1+1,5+1 SMILES (mnx) [13CH3:1][C:16]([C@H:20]([CH2:14][O:43][P:45]([OH:41])(=[O:42])[O:44][CH2:15][C:27]([CH3:3])([CH3:4])[C@H:25]([C:26](=[N:30][CH2:7][CH2:6][C:22](=[N:29][CH2:8][CH2:9][S:46][C:24](/[CH:12]=[C:18](/[CH2:10][C@@H:19]([CH2:13][C@H:21]([C@@H:17]([CH3:2])[OH:32])[OH:34])[OH:33])[CH2:11][C:23](=[O:36])[OH:37])=[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