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

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

Properties Image MNX_ID MNXM743753 reference metacycM:3-MAc-Heptadec-2-dienoyl-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(\CC(=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/h10,12,19,21,26,29-32,38,42,46-49,55H,11,13-18,20,22-24H2,1-9H3,(H,43,51)(H,44,56)(H,57,58)/b12-10+,27-19+,28-21-/t26-,29-,30+,31+,32-,38+/m1/s1/i1+1,7+1 SMILES (mnx) [13CH3:1][C@H:24]([C@@H:30]([CH2:20][C@H:29]([CH2:15]/[C:25]([CH2:16][C:31]([C:38]([CH3:2])([CH3:3])[CH:10]=[CH:8][C@@H:28]([CH2:14]/[C:26]([CH2:18][C:34](=[O:51])[O:58][13CH3:7])=[CH:19]/[C:35](=[O:52])[O:62][CH2:13][CH2:12][CH2:41][C:32]([CH2:9][CH2:11][NH:42][C:37]([C@H:36]([C:39]([CH3:4])([CH3:5])[CH2:23][O:60][O:61]([OH:55])(=[O:56])[O:59][CH2:22][C@@H:27]([C:21](=[NH:43])[PH2:63])[CH2:40][SH:64])[OH:53])=[O:54])=[O:49])[OH:45])=[O:48])=[CH:17]/[C:33](=[O:50])[O:57][CH3:6])[OH:46])[OH:47])[NH2:44]

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