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

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:21]1[CH2:15][C@:36]([CH2:16][C:30]([NH:40][CH2:17][C@H:26]2[CH2:14][C@H:27]([OH:43])[C:35]([CH3:6])([CH3:7])[CH:28]([CH2:12][CH:25]([CH2:13][C:31](=[O:46])[O:57][CH2:11][CH2:10][CH2:38][C:29]([CH2:8][13CH2:9][NH:39][C:33]([C@H:32]([C:34]([CH3:4])([CH3:5])[CH2:20][O:53][O:56]([OH:50])(=[O:51])[O:52][CH2:19][C@@H:24]([C:18](=[NH:41])[PH2:58])[CH2:37][SH:59])[OH:47])=[O:48])=[O:44])[NH2:42])[O:54]2)=[O:45])([OH:49])[O:55][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) 3 in models (compartimentalized) 0

Similar chemical compounds in external resources

Identifier	Description
metacyc.compound:PedF-intermediate-3 metacycM:PedF-intermediate-3	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]