[CorL polyketide synthase] intermediate X

Properties Image MNX_ID MNXM1562823 reference metacycM:CorL-Intermediate-X formula C44H66N4O14PS*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(=O)CC(=O)C(C)CC/C=C/NC(=O)OC)C(=O)/C(C)=C/C=C(\C)CCC/C(C)=C/C/C=C/C)C([*])=O MNX internals InChI (mnx) InChI=1/C46H73N4O14PS/c1-11-12-13-17-31(2)18-16-19-32(3)21-22-34(5)41(55)40(38(53)28-37(52)33(4)20-14-15-24-50-45(59)62-10)44(58)66-27-26-48-39(54)23-25-49-43(57)42(56)46(7,8)30-64-65(60,61)63-29-36(47-9)35(6)51/h11-12,15,17,21-22,24,33,36,40,42,47,56H,13-14,16,18-20,23,25-30H2,1-10H3,(H,48,54)(H,49,57)(H,50,59)(H,60,61)/b12-11+,24-15+,31-17+,32-21+,34-22+/t33?,36-,40?,42-/m0/s1/i6+1,9+1 SMILES (mnx) [CH3:1]/[CH:11]=[CH:12]/[CH2:13]/[CH:17]=[C:31](\[CH3:2])[CH2:18][CH2:16][CH2:19]/[C:32]([CH3:3])=[CH:21]/[CH:22]=[C:34](\[CH3:5])[C:41]([CH:40]([C:38]([CH2:28][C:37]([CH:33]([CH3:4])[CH2:20][CH2:14]/[CH:15]=[CH:24]/[N:50]=[C:45](/[OH:59])[O:62][CH3:10])=[O:52])=[O:53])[C:44](=[O:58])[S:66][CH2:27][CH2:26][N:48]=[C:39]([CH2:23][CH2:25][N:49]=[C:43]([C@@H:42]([C:46]([CH3:7])([CH3:8])[CH2:30][O:64][P:65]([OH:60])(=[O:61])[O:63][CH2:29][C@@H:36]([C:35]([13CH3:6])=[O:51])[NH:47][13CH3:9])[OH:56])[OH:57])[OH:54])=[O:55]

Parent-child relations graph

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