fluoroacetyl-CoA

Properties Image MNX_ID MNXM5161 reference chebi:61623 formula C23H33FN7O17P3S global charge -4 mol weight 823.536 InChIKey MXORLDKQFQCTLP-GRFIIANRSA-J InChI InChI=1S/C23H37FN7O17P3S/c1-23(2,18(35)21(36)27-4-3-13(32)26-5-6-52-14(33)7-24)9-45-51(42,43)48-50(40,41)44-8-12-17(47-49(37,38)39)16(34)22(46-12)31-11-30-15-19(25)28-10-29-20(15)31/h10-12,16-18,22,34-35H,3-9H2,1-2H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/p-4/t12-,16-,17-,18+,22-/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)CF MNX internals InChI (mnx) InChI=1/C23H37FN7O17P3S/c1-23(2,18(35)21(36)27-4-3-13(32)26-5-6-52-14(33)7-24)9-45-51(42,43)48-50(40,41)44-8-12-17(47-49(37,38)39)16(34)22(46-12)31-11-30-15-19(25)28-10-29-20(15)31/h10-12,16-18,22,34-35H,3-9H2,1-2H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/t12-,16-,17-,18+,22-/m1/s1 SMILES (mnx) [CH3:1][C:23]([CH3:2])([CH2:9][O:45][P:51]([OH:42])(=[O:43])[O:48][P:50]([OH:40])(=[O:41])[O:44][CH2:8][C@@H:12]1[C@@H:17]([O:47][P:49]([OH:37])([OH:38])=[O:39])[C@@H:16]([OH:34])[C@H:22]([N:31]2[CH:11]=[N:30][C:15]3=[C:19]([NH2:25])[N:28]=[CH:10][N:29]=[C:20]32)[O:46]1)[C@H:18]([C:21](=[N:27][CH2:4][CH2:3][C:13](=[N:26][CH2:5][CH2:6][S:52][C:14]([CH2:7][F:24])=[O:33])[OH:32])[OH:36])[OH:35]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 2 in models (compartimentalized) 0