4-fluorobenzoyl-CoA

Properties Image MNX_ID MNXM6108 reference chebi:27677 formula C28H39FN7O17P3S global charge 0 mol weight 889.639 InChIKey ORILDBXADZMSHG-TYHXJLICSA-N InChI InChI=1S/C28H39FN7O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-3-5-16(29)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1 SMILES CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CC=C(F)C=C1 MNX internals InChI (mnx) InChI=1/C28H39FN7O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-3-5-16(29)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1 SMILES (mnx) [CH3:1][C:28]([CH3:2])([CH2:12][O:50][P:56]([OH:47])(=[O:48])[O:53][P:55]([OH:45])(=[O:46])[O:49][CH2:11][C@@H:17]1[C@@H:21]([O:52][P:54]([OH:42])([OH:43])=[O:44])[C@@H:20]([OH:38])[C@H:26]([N:36]2[CH:14]=[N:35][C:19]3=[C:23]([NH2:30])[N:33]=[CH:13][N:34]=[C:24]32)[O:51]1)[C@H:22]([C:25](=[N:32][CH2:8][CH2:7][C:18](=[N:31][CH2:9][CH2:10][S:57][C:27]([C:15]1=[CH:4][CH:6]=[C:16]([F:29])[CH:5]=[CH:3]1)=[O:41])[OH:37])[OH:40])[OH:39]

Parent-child relations graph

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