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

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

Properties Image MNX_ID MNXM743938 reference metacycM:Monobranched-Heptadecenoyl-BryB-PKS formula C36H57N3O17PS*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[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/C38H64N3O17PS/c1-23(42)29(39-7)21-57-59(54,55)58-22-38(5,6)35(52)36(53)41-12-10-32(49)40-13-14-60-34(51)20-28(46)18-26(44)9-11-37(3,4)31(48)16-25(17-33(50)56-8)15-27(45)19-30(47)24(2)43/h9,11,17,24,26-27,29-30,35,39,43-45,47,52H,10,12-16,18-22H2,1-8H3,(H,40,49)(H,41,53)(H,54,55)/b11-9+,25-17+/t24-,26-,27+,29+,30-,35+/m1/s1/i1+1,7+1 SMILES (mnx) [13CH3:1][C@H:22]([C@H:28]([CH2:17][C@@H:26]([CH2:13]/[C:23]([CH2:14][C:29]([C:35]([CH3:2])([CH3:3])/[CH:9]=[13CH:7]/[C@@H:25]([CH2:16][C:27]([CH2:18][C:32](=[O:49])[O:58][CH2:12][CH2:11][CH2:38][C:30]([CH2:8][CH2:10][NH:39][C:34]([C@H:33]([C:36]([CH3:4])([CH3:5])[CH2:21][O:56][O:57]([OH:52])(=[O:53])[O:55][CH2:20][C@@H:24]([C:19](=[NH:40])[PH2:59])[CH2:37][SH:60])[OH:50])=[O:51])=[O:47])=[O:44])[OH:42])=[O:46])=[CH:15]/[C:31](=[O:48])[O:54][CH3:6])[OH:43])[OH:45])[NH2:41]

Parent-child relations graph

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

Similar chemical compounds in external resources

Identifier	Description
metacyc.compound:Monobranched-Heptadecenoyl-BryB-PKS metacycM:Monobranched-Heptadecenoyl-BryB-PKS	(5S,6E,11E,13S,15R,16R)-5,13,15,16-tetrahydroxy-11-(2-methoxy-2-oxoethylidene)-8,8-dimethyl-3,9-dioxoheptadec-6-enoyl-[BryB polyketide synthase]