Rtotalcoa c

Properties Image MNX_ID MNXM4801 reference biggM:Rtotalcoa formula C22H31N7O17P3S* global charge -4 mol weight   InChIKey   InChI   SMILES [*]C(=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/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1/i1+1 SMILES (mnx) [13CH3:1][C:12](=[O:31])[S:51][CH2:7][CH2:6][N:25]=[C:14]([CH2:4][CH2:5][N:26]=[C:21]([C@@H:18]([C:23]([CH3:2])([CH3:3])[CH2:9][O:44][P:50]([OH:41])(=[O:42])[O:47][P:49]([OH:39])(=[O:40])[O:43][CH2:8][C@@H:13]1[C@@H:17]([O:46][P:48]([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:45]1)[OH:34])[OH:35])[OH:32]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 48 in models (compartimentalized) 56