3-heptyl-2,4-dihydroxy-6-methylbenzoyl-[pks]

Properties Image MNX_ID MNXM1562632 reference metacycM:3-heptyl-24-dihydroxy-6-methylbenzoyl-pks formula C28H43N3O11PS*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(O)C=C(O)C=C1CCCCCCC)C([*])=O MNX internals InChI (mnx) InChI=1/C30H50N3O11PS/c1-6-7-8-9-10-11-21-16-22(35)17-24(36)26(21)29(40)46-15-14-32-25(37)12-13-33-28(39)27(38)30(3,4)19-44-45(41,42)43-18-23(31-5)20(2)34/h16-17,23,27,31,35-36,38H,6-15,18-19H2,1-5H3,(H,32,37)(H,33,39)(H,41,42)/t23-,27-/m0/s1/i2+1,5+1 SMILES (mnx) [CH3:1][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][C:21]1=[CH:16][C:22]([OH:35])=[CH:17][C:24]([OH:36])=[C:26]1[C:29](=[O:40])[S:46][CH2:15][CH2:14][N:32]=[C:25]([CH2:12][CH2:13][N:33]=[C:28]([C@@H:27]([C:30]([CH3:3])([CH3:4])[CH2:19][O:44][P:45]([OH:41])(=[O:42])[O:43][CH2:18][C@@H:23]([C:20]([13CH3:2])=[O:34])[NH:31][13CH3:5])[OH:38])[OH:39])[OH:37]

Parent-child relations graph

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