alpha-NAD(+)

Properties Image MNX_ID MNXM166986 reference chebi:77017 formula C21H26N7O14P2 global charge -1 mol weight 662.422 InChIKey BAWFJGJZGIEFAR-OPDHFMQKSA-M InChI InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p-1/t10-,11-,13-,14-,15-,16-,20+,21-/m1/s1 SMILES NC(=O)C1=CC=C[N+]([C@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](N4C=NC5=C4N=CN=C5N)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)=C1 MNX internals InChI (mnx) InChI=1/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20+,21-/m1/s1 SMILES (mnx) [CH:1]1=[CH:2][C:9]([C:18](=[NH:23])[OH:33])=[CH:4][N+:27]([C@@H:20]2[C@H:15]([OH:31])[C@H:13]([OH:29])[C@@H:10]([CH2:5][O:38][P:43](=[O:34])([OH:35])[O:42][P:44](=[O:36])([O-:37])[O:39][CH2:6][C@@H:11]3[C@@H:14]([OH:30])[C@@H:16]([OH:32])[C@H:21]([N:28]4[CH:8]=[N:26][C:12]5=[C:17]([NH2:22])[N:24]=[CH:7][N:25]=[C:19]54)[O:41]3)[O:40]2)=[CH:3]1

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 2 in models (compartimentalized) 1