7'-O-demethylcephaeline

Properties Image MNX_ID MNXM102132 reference chebi:231589 formula C27H38N2O4 global charge 2 mol weight 454.611 InChIKey HGQNZTBYUKKJLH-IKPGRFEGSA-P InChI InChI=1S/C27H36N2O4/c1-4-16-15-29-8-6-18-12-26(32-2)27(33-3)14-21(18)23(29)10-19(16)9-22-20-13-25(31)24(30)11-17(20)5-7-28-22/h11-14,16,19,22-23,28,30-31H,4-10,15H2,1-3H3/p+2/t16-,19-,22+,23-/m0/s1 SMILES CC[C@H]1C[NH+]2CCC3=C(C=C(OC)C(OC)=C3)[C@@H]2C[C@@H]1C[C@H]1[NH2+]CCC2=CC(O)=C(O)C=C21 MNX internals InChI (mnx) InChI=1/C27H36N2O4/c1-4-16-15-29-8-6-18-12-26(32-2)27(33-3)14-21(18)23(29)10-19(16)9-22-20-13-25(31)24(30)11-17(20)5-7-28-22/h11-14,16,19,22-23,28,30-31H,4-10,15H2,1-3H3/t16-,19-,22+,23-/m0/s1 SMILES (mnx) [CH3:1][CH2:4][C@H:16]1[CH2:15][N:29]2[CH2:8][CH2:6][C:18]3=[CH:12][C:26]([O:32][CH3:2])=[C:27]([O:33][CH3:3])[CH:14]=[C:21]3[C@@H:23]2[CH2:10][C@@H:19]1[CH2:9][C@@H:22]1[C:20]2=[CH:13][C:25]([OH:31])=[C:24]([OH:30])[CH:11]=[C:17]2[CH2:5][CH2:7][NH:28]1

Parent-child relations graph

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