**This is a beta version of MetaNetX/MNXref, MNXref identifiers may not be final**

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)c1c(C)cc(O)cc1O)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:16]1[cH:8][c:18]([NH2:33])[cH:10][c:21]([OH:36])[c:25]1[C:22]([CH2:11][C:19]([CH2:9][C:20]([CH2:12][C:24](=[O:39])[O:47][CH2:7][CH2:6][CH2:30][C:23]([CH2:4][13CH2:5][NH:31][C:27]([C@@H:26]([C:28]([13CH3:2])([CH3:3])[CH2:15][O:45][O:46]([OH:42])(=[O:43])[O:44][CH2:14][C@@H:17]([C:13](=[NH:32])[PH2:48])[CH2:29][SH:49])[OH:40])=[O:41])=[O:38])=[O:35])=[O:34])=[O:37]

Parent-child relations graph

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

Similar chemical compounds in external resources

Identifier	Description
metacyc.compound:CPD-17794 metacycM:CPD-17794	a 1-(2,4-dihydroxy-6-methylphenyl)octane-1,3,5,7-tetrone-[acp]
seed.compound:cpd36534 seedM:cpd36534	CPD-17794
seedM:M_cpd36534	secondary/obsolete/fantasy identifier