Citbismine E

Properties Image MNX_ID MNXM120628 reference chebi:169610 formula C36H34N2O11 global charge 0 mol weight 670.671 InChIKey CWDCMHOLSPPPAS-OSPAZUARSA-N InChI InChI=1S/C36H34N2O11/c1-36(2,45)35-26(24-21(49-35)13-19(41)23-29(24)38(4)28-15(31(23)43)9-11-18(40)34(28)48-7)25-20(46-5)12-16-22(32(25)44)30(42)14-8-10-17(39)33(47-6)27(14)37(16)3/h8-13,26,35,39-41,44-45H,1-7H3/t26-,35+/m0/s1 SMILES COC1=CC2=C(C(=O)C3=C(C(OC)=C(O)C=C3)N2C)C(O)=C1[C@@H]1C2=C(C=C(O)C3=C2N(C)C2=C(C=CC(O)=C2OC)C3=O)O[C@H]1C(C)(C)O MNX internals InChI (mnx) InChI=1/C36H34N2O11/c1-36(2,45)35-26(24-21(49-35)13-19(41)23-29(24)38(4)28-15(31(23)43)9-11-18(40)34(28)48-7)25-20(46-5)12-16-22(32(25)44)30(42)14-8-10-17(39)33(47-6)27(14)37(16)3/h8-13,26,35,39-41,44-45H,1-7H3/t26-,35+/m0/s1 SMILES (mnx) [CH3:1][C:36]([CH3:2])([C@H:35]1[C@H:26]([C:25]2=[C:32]([OH:44])[C:22]3=[C:16]([CH:12]=[C:20]2[O:46][CH3:5])[N:37]([CH3:3])[C:27]2=[C:14]([CH:8]=[CH:10][C:17]([OH:39])=[C:33]2[O:47][CH3:6])[C:30]3=[O:42])[C:24]2=[C:29]3[C:23](=[C:19]([OH:41])[CH:13]=[C:21]2[O:49]1)[C:31](=[O:43])[C:15]1=[C:28]([C:34]([O:48][CH3:7])=[C:18]([OH:40])[CH:11]=[CH:9]1)[N:38]3[CH3:4])[OH:45]

Parent-child relations graph

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