(S)-4-chloro-3-hydroxy-3-methylglutaryl-[ACPI domain within CurA polyketide synthase]

Properties Image MNX_ID MNXM1562643 reference metacycM:4-Chloro-HMG-CurA-ACPI-Domain formula C20H31ClN3O12PS*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@@](C)(O)C(Cl)C(=O)[O-])C([*])=O MNX internals InChI (mnx) InChI=1/C22H39ClN3O12PS/c1-13(27)14(24-5)11-37-39(35,36)38-12-21(2,3)18(30)19(31)26-7-6-15(28)25-8-9-40-16(29)10-22(4,34)17(23)20(32)33/h14,17-18,24,30,34H,6-12H2,1-5H3,(H,25,28)(H,26,31)(H,32,33)(H,35,36)/t14-,17?,18-,22+/m0/s1/i1+1,5+1 SMILES (mnx) [13CH3:1][C:13]([C@H:14]([CH2:11][O:37][P:39]([OH:35])(=[O:36])[O:38][CH2:12][C:21]([CH3:2])([CH3:3])[C@H:18]([C:19](=[N:26][CH2:7][CH2:6][C:15](=[N:25][CH2:8][CH2:9][S:40][C:16]([CH2:10][C@:22]([CH3:4])([CH:17]([C:20](=[O:32])[OH:33])[Cl:23])[OH:34])=[O:29])[OH:28])[OH:31])[OH:30])[NH:24][13CH3:5])=[O:27]

Parent-child relations graph

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