3''-O-adenylylstreptomycin

Properties Image MNX_ID MNXM3828 reference chebi:58605 formula C31H53N12O18P global charge 2 mol weight 912.805 InChIKey XXCKFFAFJMNLBC-YSLWDUGSSA-P InChI InChI=1S/C31H51N12O18P/c1-8-31(52,5-45)23(28(56-8)59-21-12(42-30(35)36)17(48)11(41-29(33)34)18(49)19(21)50)60-27-13(37-2)22(16(47)9(3-44)58-27)61-62(53,54)55-4-10-15(46)20(51)26(57-10)43-7-40-14-24(32)38-6-39-25(14)43/h5-13,15-23,26-28,37,44,46-52H,3-4H2,1-2H3,(H,53,54)(H2,32,38,39)(H4,33,34,41)(H4,35,36,42)/p+2/t8-,9-,10+,11+,12-,13-,15+,16-,17+,18-,19+,20+,21+,22-,23-,26+,27-,28-,31+/m0/s1 SMILES C[NH2+][C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]3NC(N)=[NH2+])O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1O MNX internals InChI (mnx) InChI=1/C31H51N12O18P/c1-8-31(52,5-45)23(28(56-8)59-21-12(42-30(35)36)17(48)11(41-29(33)34)18(49)19(21)50)60-27-13(37-2)22(16(47)9(3-44)58-27)61-62(53,54)55-4-10-15(46)20(51)26(57-10)43-7-40-14-24(32)38-6-39-25(14)43/h5-13,15-23,26-28,37,44,46-52H,3-4H2,1-2H3,(H,53,54)(H2,32,38,39)(H4,33,34,41)(H4,35,36,42)/t8-,9-,10+,11+,12-,13-,15+,16-,17+,18-,19+,20+,21+,22-,23-,26+,27-,28-,31+/m0/s1 SMILES (mnx) [CH3:1][C@H:8]1[C@@:31]([CH:5]=[O:45])([OH:52])[C@@H:23]([O:60][C@H:27]2[C@@H:13]([NH:37][CH3:2])[C@H:22]([O:61][P:62]([OH:53])(=[O:54])[O:55][CH2:4][C@@H:10]3[C@@H:15]([OH:46])[C@@H:20]([OH:51])[C@H:26]([N:43]4[CH:7]=[N:40][C:14]5=[C:24]([NH2:32])[N:38]=[CH:6][N:39]=[C:25]54)[O:57]3)[C@@H:16]([OH:47])[C@H:9]([CH2:3][OH:44])[O:58]2)[C@H:28]([O:59][C@@H:21]2[C@@H:12]([NH:42][C:30](=[NH:35])[NH2:36])[C@H:17]([OH:48])[C@@H:11]([NH:41][C:29](=[NH:33])[NH2:34])[C@H:18]([OH:49])[C@H:19]2[OH:50])[O:56]1

Parent-child relations graph

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