3-oxopropanoyl-CoA

Properties Image MNX_ID MNXM1364254 reference chebi:84996 formula C24H34N7O18P3S global charge -4 mol weight 833.556 InChIKey NMEYBPUHJHMRHU-IEXPHMLFSA-J InChI InChI=1S/C24H38N7O18P3S/c1-24(2,19(36)22(37)27-5-3-14(33)26-6-8-53-15(34)4-7-32)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)31-12-30-16-20(25)28-11-29-21(16)31/h7,11-13,17-19,23,35-36H,3-6,8-10H2,1-2H3,(H,26,33)(H,27,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/p-4/t13-,17-,18-,19+,23-/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)CC=O MNX internals InChI (mnx) InChI=1/C24H38N7O18P3S/c1-24(2,19(36)22(37)27-5-3-14(33)26-6-8-53-15(34)4-7-32)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)31-12-30-16-20(25)28-11-29-21(16)31/h7,11-13,17-19,23,35-36H,3-6,8-10H2,1-2H3,(H,26,33)(H,27,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/t13-,17-,18-,19+,23-/m1/s1 SMILES (mnx) [CH3:1][C:24]([CH3:2])([CH2:10][O:46][P:52]([OH:43])(=[O:44])[O:49][P:51]([OH:41])(=[O:42])[O:45][CH2:9][C@@H:13]1[C@@H:18]([O:48][P:50]([OH:38])([OH:39])=[O:40])[C@@H:17]([OH:35])[C@H:23]([N:31]2[CH:12]=[N:30][C:16]3=[C:20]([NH2:25])[N:28]=[CH:11][N:29]=[C:21]32)[O:47]1)[C@H:19]([C:22](=[N:27][CH2:5][CH2:3][C:14](=[N:26][CH2:6][CH2:8][S:53][C:15]([CH2:4][CH:7]=[O:32])=[O:34])[OH:33])[OH:37])[OH:36]

Parent-child relations graph

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