nicotinate-adenine dinucleotide phosphate

Properties Image MNX_ID MNXM95396 reference chebi:75967 formula C21H23N6O18P3 global charge -4 mol weight 740.361 InChIKey QOTXBMGJKFVZRD-HISDBWNOSA-J InChI InChI=1S/C21H27N6O18P3/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(44-46(33,34)35)14(29)11(43-20)6-41-48(38,39)45-47(36,37)40-5-10-13(28)15(30)19(42-10)26-3-1-2-9(4-26)21(31)32/h1-4,7-8,10-11,13-16,19-20,28-30H,5-6H2,(H6-,22,23,24,31,32,33,34,35,36,37,38,39)/p-4/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1 SMILES NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H]([N+]3=CC(C(=O)[O-])=CC=C3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1OP(=O)([O-])[O-] MNX internals InChI (mnx) InChI=1/C21H27N6O18P3/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(44-46(33,34)35)14(29)11(43-20)6-41-48(38,39)45-47(36,37)40-5-10-13(28)15(30)19(42-10)26-3-1-2-9(4-26)21(31)32/h1-4,7-8,10-11,13-16,19-20,28-30H,5-6H2,(H6-,22,23,24,31,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1 SMILES (mnx) [CH:1]1=[CH:2][C:9]([C:21](=[O:31])[OH:32])=[CH:4][N+:26]([C@H:19]2[C@H:15]([OH:30])[C@H:13]([OH:28])[C@@H:10]([CH2:5][O:40][P:47]([OH:36])(=[O:37])[O:45][P:48](=[O:38])([O-:39])[O:41][CH2:6][C@@H:11]3[C@@H:14]([OH:29])[C@@H:16]([O:44][P:46](=[O:33])([OH:34])[OH:35])[C@H:20]([N:27]4[CH:8]=[N:25][C:12]5=[C:17]([NH2:22])[N:23]=[CH:7][N:24]=[C:18]54)[O:43]3)[O:42]2)=[CH:3]1

Parent-child relations graph

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