2-hydroxy-7-methoxy-5-methyl-1-naphthoyl-CoA

Properties Image MNX_ID MNXM146343 reference chebi:78376 formula C34H42N7O19P3S global charge -4 mol weight 977.729 InChIKey NZEXFTJEVMQGIT-GMHMEAMDSA-J InChI InChI=1S/C34H46N7O19P3S/c1-17-11-18(55-4)12-20-19(17)5-6-21(42)24(20)33(47)64-10-9-36-23(43)7-8-37-31(46)28(45)34(2,3)14-57-63(53,54)60-62(51,52)56-13-22-27(59-61(48,49)50)26(44)32(58-22)41-16-40-25-29(35)38-15-39-30(25)41/h5-6,11-12,15-16,22,26-28,32,42,44-45H,7-10,13-14H2,1-4H3,(H,36,43)(H,37,46)(H,51,52)(H,53,54)(H2,35,38,39)(H2,48,49,50)/p-4/t22-,26-,27-,28+,32-/m1/s1 SMILES COC1=CC2=C(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](N4C=NC5=C4N=CN=C5N)[C@H](O)[C@@H]3OP(=O)([O-])[O-])C(O)=CC=C2C(C)=C1 MNX internals InChI (mnx) InChI=1/C34H46N7O19P3S/c1-17-11-18(55-4)12-20-19(17)5-6-21(42)24(20)33(47)64-10-9-36-23(43)7-8-37-31(46)28(45)34(2,3)14-57-63(53,54)60-62(51,52)56-13-22-27(59-61(48,49)50)26(44)32(58-22)41-16-40-25-29(35)38-15-39-30(25)41/h5-6,11-12,15-16,22,26-28,32,42,44-45H,7-10,13-14H2,1-4H3,(H,36,43)(H,37,46)(H,51,52)(H,53,54)(H2,35,38,39)(H2,48,49,50)/t22-,26-,27-,28+,32-/m1/s1 SMILES (mnx) [CH3:1][C:17]1=[C:19]2[CH:5]=[CH:6][C:21]([OH:42])=[C:24]([C:33](=[O:47])[S:64][CH2:10][CH2:9][N:36]=[C:23]([CH2:7][CH2:8][N:37]=[C:31]([C@@H:28]([C:34]([CH3:2])([CH3:3])[CH2:14][O:57][P:63]([OH:53])(=[O:54])[O:60][P:62]([OH:51])(=[O:52])[O:56][CH2:13][C@@H:22]3[C@@H:27]([O:59][P:61]([OH:48])([OH:49])=[O:50])[C@@H:26]([OH:44])[C@H:32]([N:41]4[CH:16]=[N:40][C:25]5=[C:29]([NH2:35])[N:38]=[CH:15][N:39]=[C:30]54)[O:58]3)[OH:45])[OH:46])[OH:43])[C:20]2=[CH:12][C:18]([O:55][CH3:4])=[CH:11]1

Parent-child relations graph

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