3-methylorsellinoyl-[pks]

Properties Image MNX_ID MNXM1562634 reference metacycM:3-methylorsellinoyl-PKS formula C23H33N3O11PS*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)C1=C(O)C(C)=C(O)C=C1C)C([*])=O MNX internals InChI (mnx) InChI=1/C25H40N3O11PS/c1-14-11-18(30)15(2)21(32)20(14)24(35)41-10-9-27-19(31)7-8-28-23(34)22(33)25(4,5)13-39-40(36,37)38-12-17(26-6)16(3)29/h11,17,22,26,30,32-33H,7-10,12-13H2,1-6H3,(H,27,31)(H,28,34)(H,36,37)/t17-,22-/m0/s1/i3+1,6+1 SMILES (mnx) [CH3:1][C:14]1=[CH:11][C:18]([OH:30])=[C:15]([CH3:2])[C:21]([OH:32])=[C:20]1[C:24](=[O:35])[S:41][CH2:10][CH2:9][N:27]=[C:19]([CH2:7][CH2:8][N:28]=[C:23]([C@@H:22]([C:25]([CH3:4])([CH3:5])[CH2:13][O:39][P:40]([OH:36])(=[O:37])[O:38][CH2:12][C@@H:17]([C:16]([13CH3:3])=[O:29])[NH:26][13CH3:6])[OH:33])[OH:34])[OH:31]

Parent-child relations graph

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