(6E,11E,13S,15R,16R)-3-acetyl-3,5,13,15,16-pentahydroxy-11-(2-methoxy-2-oxoethylidene)-8,8-dimethyl-9-oxoheptadec-6-enoyl-[BryB polyketide synthase]

Properties Image MNX_ID MNXM743748 reference metacycM:3-Ac-Heptadecenoyl-BryB-PKS formula C38H60N3O19PS*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/C(C)(C)C(=O)C/C(=C/C(=O)OC)C[C@H](O)C[C@@H](O)[C@@H](C)O)C([*])=O MNX internals InChI (mnx) InChI=1/C40H68N3O19PS/c1-24(44)29(41-7)22-61-63(58,59)62-23-39(5,6)36(55)37(56)43-12-10-32(50)42-13-14-64-35(54)21-40(57,20-33(51)52)19-27(46)9-11-38(3,4)31(49)16-26(17-34(53)60-8)15-28(47)18-30(48)25(2)45/h9,11,17,25,27-30,36,41,45-48,55,57H,10,12-16,18-23H2,1-8H3,(H,42,50)(H,43,56)(H,51,52)(H,58,59)/b11-9+,26-17+/t25-,27-,28+,29+,30-,36+,40?/m1/s1/i1+1,7+1 SMILES (mnx) [13CH3:1][C:24]([C@H:29]([CH2:22][O:61][P:63]([OH:58])(=[O:59])[O:62][CH2:23][C:39]([CH3:5])([CH3:6])[C@H:36]([C:37](=[N:43][CH2:12][CH2:10][C:32](=[N:42][CH2:13][CH2:14][S:64][C:35]([CH2:21][C:40]([CH2:19][C@@H:27](/[CH:9]=[CH:11]/[C:38]([CH3:3])([CH3:4])[C:31]([CH2:16]/[C:26]([CH2:15][C@@H:28]([CH2:18][C@H:30]([C@@H:25]([CH3:2])[OH:45])[OH:48])[OH:47])=[CH:17]/[C:34](=[O:53])[O:60][CH3:8])=[O:49])[OH:46])([CH2:20][C:33](=[O:51])[OH:52])[OH:57])=[O:54])[OH:50])[OH:56])[OH:55])[NH:41][13CH3:7])=[O:44]

Parent-child relations graph

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