phenylglyoxylyl-CoA

Properties Image MNX_ID MNXM2272 reference chebi:58811 formula C29H36N7O18P3S global charge -4 mol weight 895.627 InChIKey FISPFQWSJIRGHD-SVHODSNWSA-J InChI InChI=1S/C29H40N7O18P3S/c1-29(2,23(40)26(41)32-9-8-18(37)31-10-11-58-28(42)20(38)16-6-4-3-5-7-16)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(39)27(52-17)36-15-35-19-24(30)33-14-34-25(19)36/h3-7,14-15,17,21-23,27,39-40H,8-13H2,1-2H3,(H,31,37)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-4/t17-,21-,22-,23+,27-/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)C(=O)C1=CC=CC=C1 MNX internals InChI (mnx) InChI=1/C29H40N7O18P3S/c1-29(2,23(40)26(41)32-9-8-18(37)31-10-11-58-28(42)20(38)16-6-4-3-5-7-16)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(39)27(52-17)36-15-35-19-24(30)33-14-34-25(19)36/h3-7,14-15,17,21-23,27,39-40H,8-13H2,1-2H3,(H,31,37)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t17-,21-,22-,23+,27-/m1/s1 SMILES (mnx) [CH3:1][C:29]([CH3:2])([CH2:13][O:51][P:57]([OH:48])(=[O:49])[O:54][P:56]([OH:46])(=[O:47])[O:50][CH2:12][C@@H:17]1[C@@H:22]([O:53][P:55]([OH:43])([OH:44])=[O:45])[C@@H:21]([OH:39])[C@H:27]([N:36]2[CH:15]=[N:35][C:19]3=[C:24]([NH2:30])[N:33]=[CH:14][N:34]=[C:25]32)[O:52]1)[C@H:23]([C:26](=[N:32][CH2:9][CH2:8][C:18](=[N:31][CH2:10][CH2:11][S:58][C:28]([C:20]([C:16]1=[CH:6][CH:4]=[CH:3][CH:5]=[CH:7]1)=[O:38])=[O:42])[OH:37])[OH:41])[OH:40]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 14 in models (compartimentalized) 0