Roquefortine D

Properties Image MNX_ID MNXM1100613 reference chebi:212059 formula C22H25N5O2 global charge 0 mol weight 391.475 InChIKey IQVNREJWRXOHEO-UHFFFAOYSA-N InChI InChI=1S/C22H25N5O2/c1-4-21(2,3)22-10-17-18(28)25-16(9-13-11-23-12-24-13)19(29)27(17)20(22)26-15-8-6-5-7-14(15)22/h4-8,11-12,16-17,20,26H,1,9-10H2,2-3H3,(H,23,24)(H,25,28) SMILES C=CC(C)(C)C12CC3C(=O)NC(CC4=CN=CN4)C(=O)N3C1NC1=CC=CC=C12 MNX internals InChI (mnx) InChI=1/C22H25N5O2/c1-4-21(2,3)22-10-17-18(28)25-16(9-13-11-23-12-24-13)19(29)27(17)20(22)26-15-8-6-5-7-14(15)22/h4-8,11-12,16-17,20,26H,1,9-10H2,2-3H3,(H,23,24)(H,25,28)/t16?,17?,20?,22? SMILES (mnx) [CH2:1]=[CH:4][C:21]([CH3:2])([CH3:3])[C:22]12[CH2:10][CH:17]3[C:18]([OH:28])=[N:25][CH:16]([CH2:9][C:13]4=[CH:11][N:23]=[CH:12][NH:24]4)[C:19](=[O:29])[N:27]3[CH:20]1[NH:26][C:15]1=[CH:8][CH:6]=[CH:5][CH:7]=[C:14]12

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 4 in models (compartimentalized) 0