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

(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@H:23]([C@@H:28]([CH2:16][C@@H:27]([CH2:13]/[C:24]([CH2:14][C:29]([C:36]([CH3:2])([CH3:3])/[CH:9]=[13CH:7]/[C@@H:26]([CH2:17][C:38]([CH2:18][C:31](=[O:49])[OH:50])([CH2:19][C:33](=[O:52])[O:62][CH2:12][CH2:11][CH2:40][C:30]([CH2:8][CH2:10][NH:41][C:35]([C@H:34]([C:37]([CH3:4])([CH3:5])[CH2:22][O:60][O:61]([OH:56])(=[O:57])[O:59][CH2:21][CH:25]([C:20](=[NH:42])[PH2:63])[CH2:39][SH:64])[OH:53])=[O:54])=[O:48])[OH:55])[OH:44])=[O:47])=[CH:15]/[C:32](=[O:51])[O:58][CH3:6])[OH:45])[OH:46])[NH2:43]

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:3-Ac-Heptadecenoyl-BryB-PKS metacycM:3-Ac-Heptadecenoyl-BryB-PKS	(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]