cyclic ADP-beta-D-ribose

Properties Image MNX_ID MNXM1372145 reference chebi:73672 formula C15H19N5O13P2 global charge -2 mol weight 539.287 InChIKey BQOHYSXSASDCEA-KEOHHSTQSA-L InChI InChI=1S/C15H21N5O13P2/c16-12-7-13-18-4-19(12)14-10(23)8(21)5(31-14)1-29-34(25,26)33-35(27,28)30-2-6-9(22)11(24)15(32-6)20(13)3-17-7/h3-6,8-11,14-16,21-24H,1-2H2,(H,25,26)(H,27,28)/p-2/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 SMILES N=C1C2=C3N=CN1[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)N3C=N2)[C@@H](O)[C@H]1O MNX internals InChI (mnx) InChI=1/C15H21N5O13P2/c16-12-7-13-18-4-19(12)14-10(23)8(21)5(31-14)1-29-34(25,26)33-35(27,28)30-2-6-9(22)11(24)15(32-6)20(13)3-17-7/h3-6,8-11,14-16,21-24H,1-2H2,(H,25,26)(H,27,28)/b16-12?/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 SMILES (mnx) [CH2:1]1[C@@H:5]2[C@@H:8]([OH:21])[C@@H:10]([OH:23])[C@H:14]([N:19]3[CH:4]=[N:18][C:13]4=[C:7]([C:12]3=[NH:16])[N:17]=[CH:3][N:20]4[C@H:15]3[C@H:11]([OH:24])[C@H:9]([OH:22])[C@@H:6]([CH2:2][O:30][P:35]([OH:27])(=[O:28])[O:33][P:34]([OH:25])(=[O:26])[O:29]1)[O:32]3)[O:31]2

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 3 in models (compartimentalized) 2