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

Properties Image MNX_ID MNXM743880 reference metacycM:Dibranched-Heptadecenoyl-BryB-PKS formula C39H61N3O18PS*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(=O)OC)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/C41H68N3O18PS/c1-25(45)31(42-7)23-61-63(57,58)62-24-41(5,6)38(55)39(56)44-13-11-34(51)43-14-15-64-37(54)21-28(20-36(53)60-9)16-29(47)10-12-40(3,4)33(50)18-27(19-35(52)59-8)17-30(48)22-32(49)26(2)46/h10,12,19-20,26,29-32,38,42,46-49,55H,11,13-18,21-24H2,1-9H3,(H,43,51)(H,44,56)(H,57,58)/b12-10+,27-19+,28-20+/t26-,29-,30+,31+,32-,38+/m1/s1/i1+1,7+1 SMILES (mnx) [13CH3:1][C:25]([C@H:31]([CH2:23][O:61][P:63]([OH:57])(=[O:58])[O:62][CH2:24][C:41]([CH3:5])([CH3:6])[C@H:38]([C:39](=[N:44][CH2:13][CH2:11][C:34](=[N:43][CH2:14][CH2:15][S:64][C:37]([CH2:21]/[C:28]([CH2:16][C@@H:29](/[CH:10]=[CH:12]/[C:40]([CH3:3])([CH3:4])[C:33]([CH2:18]/[C:27]([CH2:17][C@@H:30]([CH2:22][C@H:32]([C@@H:26]([CH3:2])[OH:46])[OH:49])[OH:48])=[CH:19]/[C:35](=[O:52])[O:59][CH3:8])=[O:50])[OH:47])=[CH:20]/[C:36](=[O:53])[O:60][CH3:9])=[O:54])[OH:51])[OH:56])[OH:55])[NH:42][13CH3:7])=[O:45]

Parent-child relations graph

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