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

a (2E,5R,7S)-5,7-dihydroxy-8-{2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamido}-4,4-dimethyloct-2-enoyl-[PedF polyketide synthase]

Properties Image MNX_ID MNXM743979 reference metacycM:PedF-intermediate-2 formula C34H56N4O14PS*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)/C=C/C(C)(C)[C@H](O)C[C@H](O)CNC(=O)C[C@@]1(O)CC(=C)[C@@H](C)[C@@H](C)O1)C([*])=O MNX internals InChI (mnx) InChI=1/C36H63N4O14PS/c1-22-17-36(49,54-25(4)23(22)2)18-30(45)40-19-26(42)16-28(43)34(5,6)12-10-31(46)56-15-14-38-29(44)11-13-39-33(48)32(47)35(7,8)21-53-55(50,51)52-20-27(37-9)24(3)41/h10,12,23,25-28,32,37,42-43,47,49H,1,11,13-21H2,2-9H3,(H,38,44)(H,39,48)(H,40,45)(H,50,51)/b12-10+/t23-,25-,26+,27+,28-,32+,36-/m1/s1/i3+1,9+1 SMILES (mnx) [CH2:1]=[C:21]1[CH2:15][C@:34]([CH2:16][C:28]([NH:38][CH2:17][C@H:25]([CH2:14][CH:26]([C:32]([CH3:4])([CH3:5])/[CH:10]=[CH:8]\[C:29](=[O:44])[O:54][CH2:13][CH2:12][CH2:36][C:27]([13CH2:9][CH2:11][NH:37][C:31]([C@H:30]([C:33]([CH3:6])([CH3:7])[CH2:20][O:51][O:53]([OH:48])(=[O:49])[O:50][CH2:19][C@@H:24]([C:18](=[NH:39])[PH2:55])[CH2:35][SH:56])[OH:45])=[O:46])=[O:42])[OH:41])[NH2:40])=[O:43])([OH:47])[O:52][C@H:23]([13CH3:3])[C@@H:22]1[CH3:2]

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:PedF-intermediate-2 metacycM:PedF-intermediate-2	a (2E,5R,7S)-5,7-dihydroxy-8-{2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamido}-4,4-dimethyloct-2-enoyl-[PedF polyketide synthase]