a 1-(2,4-dihydroxy-6-methylphenyl)octane-1,3,5,7-tetrone-[acp]

Properties Image MNX_ID MNXM147664 reference metacycM:CPD-17794 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)CC(=O)CC(=O)CC(=O)C1=C(C)C=C(O)C=C1O)C([*])=O MNX internals InChI (mnx) InChI=1/C30H44N3O14PS/c1-17-10-19(35)12-23(38)27(17)24(39)13-20(36)11-21(37)14-26(41)49-9-8-32-25(40)6-7-33-29(43)28(42)30(3,4)16-47-48(44,45)46-15-22(31-5)18(2)34/h10,12,22,28,31,35,38,42H,6-9,11,13-16H2,1-5H3,(H,32,40)(H,33,43)(H,44,45)/t22-,28-/m0/s1/i2+1,5+1 SMILES (mnx) [CH3:1][C:17]1=[CH:10][C:19]([OH:35])=[CH:12][C:23]([OH:38])=[C:27]1[C:24]([CH2:13][C:20]([CH2:11][C:21]([CH2:14][C:26](=[O:41])[S:49][CH2:9][CH2:8][N:32]=[C:25]([CH2:6][CH2:7][N:33]=[C:29]([C@@H:28]([C:30]([CH3:3])([CH3:4])[CH2:16][O:47][P:48]([OH:44])(=[O:45])[O:46][CH2:15][C@@H:22]([C:18]([13CH3:2])=[O:34])[NH:31][13CH3:5])[OH:42])[OH:43])[OH:40])=[O:37])=[O:36])=[O:39]

Parent-child relations graph

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