a (3S)-3-hydroxy-4-[(4R,6S)-4-hydroxy-6-({2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamido}methyl)-3,3-dimethyloxan-2-yl]butanoyl-[PedF polyketide synthase]

Properties Image MNX_ID MNXM743980 reference metacycM:PedF-intermediate-3 formula C36H60N4O15PS*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@@H](O)CC1O[C@H](CNC(=O)C[C@@]2(O)CC(=C)[C@@H](C)[C@@H](C)O2)C[C@@H](O)C1(C)C)C([*])=O MNX internals InChI (mnx) InChI=1/C38H67N4O15PS/c1-22-17-38(51,57-25(4)23(22)2)18-32(47)42-19-27-16-29(45)37(7,8)30(56-27)14-26(44)15-33(48)59-13-12-40-31(46)10-11-41-35(50)34(49)36(5,6)21-55-58(52,53)54-20-28(39-9)24(3)43/h23,25-30,34,39,44-45,49,51H,1,10-21H2,2-9H3,(H,40,46)(H,41,50)(H,42,47)(H,52,53)/t23-,25-,26+,27+,28+,29-,30?,34+,38-/m1/s1/i3+1,9+1 SMILES (mnx) [CH2:1]=[C:22]1[CH2:17][C@@:38]([CH2:18][C:32](=[N:42][CH2:19][C@@H:27]2[CH2:16][C@@H:29]([OH:45])[C:37]([CH3:7])([CH3:8])[CH:30]([CH2:14][C@@H:26]([CH2:15][C:33](=[O:48])[S:59][CH2:13][CH2:12][N:40]=[C:31]([CH2:10][CH2:11][N:41]=[C:35]([C@@H:34]([C:36]([CH3:5])([CH3:6])[CH2:21][O:55][P:58]([OH:52])(=[O:53])[O:54][CH2:20][C@@H:28]([C:24]([13CH3:3])=[O:43])[NH:39][13CH3:9])[OH:49])[OH:50])[OH:46])[OH:44])[O:56]2)[OH:47])([OH:51])[O:57][C@H:25]([CH3:4])[C@@H:23]1[CH3:2]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 3 in models (compartimentalized) 0