4-acetamidobutanoyl-CoA

Properties Image MNX_ID MNXM4357 reference chebi:58583 formula C27H41N8O18P3S global charge -4 mol weight 890.652 InChIKey UEKGDRAHBCQADD-HDRQGHTBSA-J InChI InChI=1S/C27H45N8O18P3S/c1-15(36)29-7-4-5-18(38)57-10-9-30-17(37)6-8-31-25(41)22(40)27(2,3)12-50-56(47,48)53-55(45,46)49-11-16-21(52-54(42,43)44)20(39)26(51-16)35-14-34-19-23(28)32-13-33-24(19)35/h13-14,16,20-22,26,39-40H,4-12H2,1-3H3,(H,29,36)(H,30,37)(H,31,41)(H,45,46)(H,47,48)(H2,28,32,33)(H2,42,43,44)/p-4/t16-,20-,21-,22+,26-/m1/s1 SMILES CC(=O)NCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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-] MNX internals InChI (mnx) InChI=1/C27H45N8O18P3S/c1-15(36)29-7-4-5-18(38)57-10-9-30-17(37)6-8-31-25(41)22(40)27(2,3)12-50-56(47,48)53-55(45,46)49-11-16-21(52-54(42,43)44)20(39)26(51-16)35-14-34-19-23(28)32-13-33-24(19)35/h13-14,16,20-22,26,39-40H,4-12H2,1-3H3,(H,29,36)(H,30,37)(H,31,41)(H,45,46)(H,47,48)(H2,28,32,33)(H2,42,43,44)/t16-,20-,21-,22+,26-/m1/s1 SMILES (mnx) [CH3:1][C:15](=[N:29][CH2:7][CH2:4][CH2:5][C:18](=[O:38])[S:57][CH2:10][CH2:9][N:30]=[C:17]([CH2:6][CH2:8][N:31]=[C:25]([C@@H:22]([C:27]([CH3:2])([CH3:3])[CH2:12][O:50][P:56]([OH:47])(=[O:48])[O:53][P:55]([OH:45])(=[O:46])[O:49][CH2:11][C@@H:16]1[C@@H:21]([O:52][P:54]([OH:42])([OH:43])=[O:44])[C@@H:20]([OH:39])[C@H:26]([N:35]2[CH:14]=[N:34][C:19]3=[C:23]([NH2:28])[N:32]=[CH:13][N:33]=[C:24]32)[O:51]1)[OH:40])[OH:41])[OH:37])[OH:36]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 1 in models (compartimentalized) 0