(4R,6S,7R,8S,10S,12E,14R,17S,18S,19S,20E)-21-[(3R,4R)-3,4-dihydroxycyclohexyl]-14-ethyl-7,17,19-trihydroxy-6,8-dimethoxy-4,10,12,18,20-pentamethyl-3,15-dioxohenicosa-12,20-dienoyl--[FkbA polyketide synthase]

Properties Image MNX_ID MNXM1562874 reference metacycM:FkbA-Product formula C50H85N3O18PS*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)CC(=O)[C@H](C)C[C@H](OC)[C@H](O)[C@H](C[C@@H](C)C/C(C)=C/[C@@H](CC)C(=O)C[C@H](O)[C@H](C)[C@H](O)/C(C)=C/[C@@H]1CC[C@@H](O)[C@H](O)C1)OC)C([*])=O MNX internals InChI (mnx) InChI=1/C52H92N3O18PS/c1-13-37(42(60)26-41(59)34(6)48(64)33(5)23-36-14-15-39(57)43(61)25-36)21-30(2)20-31(3)22-44(70-11)49(65)45(71-12)24-32(4)40(58)27-47(63)75-19-18-54-46(62)16-17-55-51(67)50(66)52(8,9)29-73-74(68,69)72-28-38(53-10)35(7)56/h21,23,31-32,34,36-39,41,43-45,48-50,53,57,59,61,64-66H,13-20,22,24-29H2,1-12H3,(H,54,62)(H,55,67)(H,68,69)/b30-21+,33-23+/t31-,32+,34-,36-,37+,38-,39+,41-,43+,44-,45-,48+,49+,50-/m0/s1/i7+1,10+1 SMILES (mnx) [CH3:1][CH2:13][C@H:37](/[CH:21]=[C:30](\[CH3:2])[CH2:20][C@H:31]([CH3:3])[CH2:22][C@@H:44]([C@H:49]([C@H:45]([CH2:24][C@@H:32]([CH3:4])[C:40]([CH2:27][C:47](=[O:63])[S:75][CH2:19][CH2:18][N:54]=[C:46]([CH2:16][CH2:17][N:55]=[C:51]([C@@H:50]([C:52]([CH3:8])([CH3:9])[CH2:29][O:73][P:74]([OH:68])(=[O:69])[O:72][CH2:28][C@@H:38]([C:35]([13CH3:7])=[O:56])[NH:53][13CH3:10])[OH:66])[OH:67])[OH:62])=[O:58])[O:71][CH3:12])[OH:65])[O:70][CH3:11])[C:42]([CH2:26][C@@H:41]([C@H:34]([CH3:6])[C@@H:48](/[C:33]([CH3:5])=[CH:23]/[C@@H:36]1[CH2:14][CH2:15][C@@H:39]([OH:57])[C@H:43]([OH:61])[CH2:25]1)[OH:64])[OH:59])=[O:60]

Parent-child relations graph

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