**This is a beta version of MetaNetX/MNXref, MNXref identifiers may not be final**

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@@H:15]([C@H:18]([CH2:8][C@@H:17]([CH2:9][C:25]([CH2:10][C:20](=[O:34])[OH:35])([CH2:11][C:21](=[O:36])[O:45][CH2:7][CH2:6][CH2:27][C:19]([CH2:4][13CH2:5][NH:28][C:23]([C@H:22]([C:24]([CH3:2])([CH3:3])[CH2:14][O:43][O:44]([OH:40])(=[O:41])[O:42][CH2:13][C@@H:16]([C:12](=[NH:29])[PH2:46])[CH2:26][SH:47])[OH:37])=[O:38])=[O:33])[OH:39])[OH:31])[OH:32])[NH2:30]

Parent-child relations graph

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

Similar chemical compounds in external resources

Identifier	Description
metacyc.compound:3-Ac-Tetrahydroxynonanoyl-BryA-PKS metacycM:3-Ac-Tetrahydroxynonanoyl-BryA-PKS	3-acetyl-(3,5R,7R,8R)-3,5,7,8-tetrahydroxynonanoyl-[BryA polyketide synthase]