2-(1,2-epoxy-1,2-dihydrophenyl)acetyl-CoA

Properties Image MNX_ID MNXM2919 reference chebi:63458 formula C29H38N7O18P3S global charge -4 mol weight 897.643 InChIKey ZTMHVINYLDVBNO-FOGVYBFTSA-J InChI InChI=1S/C29H42N7O18P3S/c1-28(2,23(40)26(41)32-8-6-18(37)31-9-10-58-19(38)11-29-7-4-3-5-17(29)52-29)13-50-57(47,48)54-56(45,46)49-12-16-22(53-55(42,43)44)21(39)27(51-16)36-15-35-20-24(30)33-14-34-25(20)36/h3-5,7,14-17,21-23,27,39-40H,6,8-13H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/t16-,17?,21-,22-,23+,27-,29?/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)CC12C=CC=CC1O2 MNX internals InChI (mnx) InChI=1/C29H42N7O18P3S/c1-28(2,23(40)26(41)32-8-6-18(37)31-9-10-58-19(38)11-29-7-4-3-5-17(29)52-29)13-50-57(47,48)54-56(45,46)49-12-16-22(53-55(42,43)44)21(39)27(51-16)36-15-35-20-24(30)33-14-34-25(20)36/h3-5,7,14-17,21-23,27,39-40H,6,8-13H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t16-,17?,21-,22-,23+,27-,29?/m1/s1 SMILES (mnx) [CH3:1][C:28]([CH3:2])([CH2:13][O:50][P:57]([OH:47])(=[O:48])[O:54][P:56]([OH:45])(=[O:46])[O:49][CH2:12][C@@H:16]1[C@@H:22]([O:53][P:55]([OH:42])([OH:43])=[O:44])[C@@H:21]([OH:39])[C@H:27]([N:36]2[CH:15]=[N:35][C:20]3=[C:24]([NH2:30])[N:33]=[CH:14][N:34]=[C:25]32)[O:51]1)[C@H:23]([C:26](=[N:32][CH2:8][CH2:6][C:18](=[N:31][CH2:9][CH2:10][S:58][C:19]([CH2:11][C:29]12[CH:7]=[CH:4][CH:3]=[CH:5][CH:17]1[O:52]2)=[O:38])[OH:37])[OH:41])[OH:40]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 5 in models (compartimentalized) 5