a (3'-hydroxy-2'-(3''-oxobutanoyl)phenyl)-3,5-dioxohexanethioate-[PKS-acp]

Properties Image MNX_ID MNXM10572 reference metacycM:Actinorhodin-Intermediate-3 formula C30H39N3O14PS*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)CC(=O)CC1=C(C(=O)CC(C)=O)C(O)=CC=C1)C([*])=O MNX internals InChI (mnx) InChI=1/C32H46N3O14PS/c1-19(36)13-26(41)29-21(7-6-8-25(29)40)14-22(38)15-23(39)16-28(43)51-12-11-34-27(42)9-10-35-31(45)30(44)32(3,4)18-49-50(46,47)48-17-24(33-5)20(2)37/h6-8,24,30,33,40,44H,9-18H2,1-5H3,(H,34,42)(H,35,45)(H,46,47)/t24-,30-/m0/s1/i2+1,5+1 SMILES (mnx) [CH3:1][C:19]([CH2:13][C:26]([C:29]1=[C:21]([CH2:14][C:22]([CH2:15][C:23]([CH2:16][C:28](=[O:43])[S:51][CH2:12][CH2:11][N:34]=[C:27]([CH2:9][CH2:10][N:35]=[C:31]([C@@H:30]([C:32]([CH3:3])([CH3:4])[CH2:18][O:49][P:50]([OH:46])(=[O:47])[O:48][CH2:17][C@@H:24]([C:20]([13CH3:2])=[O:37])[NH:33][13CH3:5])[OH:44])[OH:45])[OH:42])=[O:39])=[O:38])[CH:7]=[CH:6][CH:8]=[C:25]1[OH:40])=[O:41])=[O:36]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 3 in models (compartimentalized) 0