a 2,4-dihydroxy 6-(2,4,6-trioxoheptyl)benzoyl-[acp]

Properties Image MNX_ID MNXM164083 reference metacycM:CPD-18265 formula C28H37N3O14PS*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(CC(=O)CC(=O)CC(C)=O)C=C(O)C=C1O)C([*])=O MNX internals InChI (mnx) InChI=1/C30H44N3O14PS/c1-17(34)10-20(36)13-21(37)11-19-12-22(38)14-24(39)26(19)29(43)49-9-8-32-25(40)6-7-33-28(42)27(41)30(3,4)16-47-48(44,45)46-15-23(31-5)18(2)35/h12,14,23,27,31,38-39,41H,6-11,13,15-16H2,1-5H3,(H,32,40)(H,33,42)(H,44,45)/t23-,27-/m0/s1/i2+1,5+1 SMILES (mnx) [CH3:1][C:17]([CH2:10][C:20]([CH2:13][C:21]([CH2:11][C:19]1=[CH:12][C:22]([OH:38])=[CH:14][C:24]([OH:39])=[C:26]1[C:29](=[O:43])[S:49][CH2:9][CH2:8][N:32]=[C:25]([CH2:6][CH2:7][N:33]=[C:28]([C@@H:27]([C:30]([CH3:3])([CH3:4])[CH2:16][O:47][P:48]([OH:44])(=[O:45])[O:46][CH2:15][C@@H:23]([C:18]([13CH3:2])=[O:35])[NH:31][13CH3:5])[OH:41])[OH:42])[OH:40])=[O:37])=[O:36])=[O:34]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 4 in models (compartimentalized) 0