orsellinoyl-[pks]

Properties Image MNX_ID MNXM1563194 reference metacycM:orsellinoyl-PKS formula C22H31N3O11PS*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(O)C=C1C)C([*])=O MNX internals InChI (mnx) InChI=1/C24H38N3O11PS/c1-14-10-16(29)11-18(30)20(14)23(34)40-9-8-26-19(31)6-7-27-22(33)21(32)24(3,4)13-38-39(35,36)37-12-17(25-5)15(2)28/h10-11,17,21,25,29-30,32H,6-9,12-13H2,1-5H3,(H,26,31)(H,27,33)(H,35,36)/t17-,21-/m0/s1/i2+1,5+1 SMILES (mnx) [CH3:1][C:14]1=[CH:10][C:16]([OH:29])=[CH:11][C:18]([OH:30])=[C:20]1[C:23](=[O:34])[S:40][CH2:9][CH2:8][N:26]=[C:19]([CH2:6][CH2:7][N:27]=[C:22]([C@@H:21]([C:24]([CH3:3])([CH3:4])[CH2:13][O:38][P:39]([OH:35])(=[O:36])[O:37][CH2:12][C@@H:17]([C:15]([13CH3:2])=[O:28])[NH:25][13CH3:5])[OH:32])[OH:33])[OH:31]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 6 in models (compartimentalized) 0