sulfoacetyl-CoA

Properties Image MNX_ID MNXM4833 reference chebi:61994 formula C23H33N7O20P3S2 global charge -5 mol weight 884.602 InChIKey LFBBBBRKKCUFRH-GRFIIANRSA-I InChI InChI=1S/C23H38N7O20P3S2/c1-23(2,18(34)21(35)26-4-3-13(31)25-5-6-54-14(32)8-55(43,44)45)9-47-53(41,42)50-52(39,40)46-7-12-17(49-51(36,37)38)16(33)22(48-12)30-11-29-15-19(24)27-10-28-20(15)30/h10-12,16-18,22,33-34H,3-9H2,1-2H3,(H,25,31)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)(H,43,44,45)/p-5/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)CS(=O)(=O)[O-] MNX internals InChI (mnx) InChI=1/C23H38N7O20P3S2/c1-23(2,18(34)21(35)26-4-3-13(31)25-5-6-54-14(32)8-55(43,44)45)9-47-53(41,42)50-52(39,40)46-7-12-17(49-51(36,37)38)16(33)22(48-12)30-11-29-15-19(24)27-10-28-20(15)30/h10-12,16-18,22,33-34H,3-9H2,1-2H3,(H,25,31)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)(H,43,44,45)/t12-,16-,17-,18+,22-/m1/s1 SMILES (mnx) [CH3:1][C:23]([CH3:2])([CH2:9][O:47][P:53]([OH:41])(=[O:42])[O:50][P:52]([OH:39])(=[O:40])[O:46][CH2:7][C@@H:12]1[C@@H:17]([O:49][P:51]([OH:36])([OH:37])=[O:38])[C@@H:16]([OH:33])[C@H:22]([N:30]2[CH:11]=[N:29][C:15]3=[C:19]([NH2:24])[N:27]=[CH:10][N:28]=[C:20]32)[O:48]1)[C@H:18]([C:21](=[N:26][CH2:4][CH2:3][C:13](=[N:25][CH2:5][CH2:6][S:54][C:14]([CH2:8][S:55]([OH:43])(=[O:44])=[O:45])=[O:32])[OH:31])[OH:35])[OH:34]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 4 in models (compartimentalized) 0