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

(6E,11E,13S,15R,16R)-3-acetyl-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 MNXM743747 reference metacycM:3-Ac-Heptadec-2-dienoyl-BryB-PKS formula C38H58N3O18PS*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)/C=C(\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/C40H66N3O18PS/c1-24(44)30(41-7)22-60-62(57,58)61-23-40(5,6)37(55)38(56)43-12-10-33(50)42-13-14-63-36(54)20-27(18-34(51)52)15-28(46)9-11-39(3,4)32(49)17-26(19-35(53)59-8)16-29(47)21-31(48)25(2)45/h9,11,19-20,25,28-31,37,41,45-48,55H,10,12-18,21-23H2,1-8H3,(H,42,50)(H,43,56)(H,51,52)(H,57,58)/b11-9+,26-19+,27-20-/t25-,28-,29+,30+,31-,37+/m1/s1/i1+1,7+1 SMILES (mnx) [13CH3:1][C@@H:23]([C@@H:29]([CH2:19][C@@H:28]([CH2:14]/[C:24]([CH2:15][C:30]([C:37]([CH3:2])([CH3:3])/[CH:9]=[13CH:7]\[C@H:27]([CH2:13]/[C:25]([CH2:16][C:32](=[O:49])[OH:50])=[CH:18]/[C:34](=[O:52])[O:61][CH2:12][CH2:11][CH2:40][C:31]([CH2:8][CH2:10][NH:41][C:36]([C@H:35]([C:38]([CH3:4])([CH3:5])[CH2:22][O:59][O:60]([OH:55])(=[O:56])[O:58][CH2:21][C@H:26]([C:20](=[NH:42])[PH2:62])[CH2:39][SH:63])[OH:53])=[O:54])=[O:48])[OH:44])=[O:47])=[CH:17]/[C:33](=[O:51])[O:57][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-Heptadec-2-dienoyl-BryB-PKS metacycM:3-Ac-Heptadec-2-dienoyl-BryB-PKS	(6E,11E,13S,15R,16R)-3-acetyl-5,13,15,16-tetrahydroxy-11-(2-methoxy-2-oxoethylidene)-8,8-dimethyl-9-oxoheptadec-2,6-dienoyl-[BryB polyketide synthase]