4-(3'-acetyl-5'-hydroxy-4'-oxo-1',4'-dihydronapthalen-2'-yl)-3-oxobutanoate-[PKS-acp]

Properties Image MNX_ID MNXM147811 reference metacycM:Actinorhodin-Intermediate-4 formula C30H37N3O13PS*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)CC(=O)CC1=C(C(C)=O)C(=O)C2=C(C=CC=C2O)C1)C([*])=O MNX internals InChI (mnx) InChI=1/C32H44N3O13PS/c1-18(36)23(33-5)16-47-49(45,46)48-17-32(3,4)30(43)31(44)35-10-9-25(40)34-11-12-50-26(41)15-22(38)14-21-13-20-7-6-8-24(39)28(20)29(42)27(21)19(2)37/h6-8,23,30,33,39,43H,9-17H2,1-5H3,(H,34,40)(H,35,44)(H,45,46)/t23-,30-/m0/s1/i1+1,5+1 SMILES (mnx) [13CH3:1][C:18]([C@H:23]([CH2:16][O:47][P:49]([OH:45])(=[O:46])[O:48][CH2:17][C:32]([CH3:3])([CH3:4])[C@H:30]([C:31](=[N:35][CH2:10][CH2:9][C:25](=[N:34][CH2:11][CH2:12][S:50][C:26]([CH2:15][C:22]([CH2:14][C:21]1=[C:27]([C:19]([CH3:2])=[O:37])[C:29](=[O:42])[C:28]2=[C:20]([CH:7]=[CH:6][CH:8]=[C:24]2[OH:39])[CH2:13]1)=[O:38])=[O:41])[OH:40])[OH:44])[OH:43])[NH:33][13CH3:5])=[O:36]

Parent-child relations graph

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