avadharidine

Properties Image MNX_ID MNXM43046 reference chebi:2934 formula C36H51N3O10 global charge 0 mol weight 685.815 InChIKey ZBALYAJAWGGUCX-OVHFASGNSA-N InChI InChI=1S/C36H51N3O10/c1-6-39-17-33(18-49-31(42)19-9-7-8-10-22(19)38-26(41)12-11-25(37)40)14-13-24(46-3)35-21-15-20-23(45-2)16-34(43,27(21)28(20)47-4)36(44,32(35)39)30(48-5)29(33)35/h7-10,20-21,23-24,27-30,32,43-44H,6,11-18H2,1-5H3,(H2,37,40)(H,38,41)/t20-,21-,23+,24+,27-,28+,29-,30-,32?,33+,34-,35+,36-/m1/s1 SMILES CCN1C[C@]2(COC(=O)C3=C(NC(=O)CCC(N)=O)C=CC=C3)CC[C@H](OC)[C@]34C1[C@](O)([C@H](OC)[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC MNX internals InChI (mnx) InChI=1/C36H51N3O10/c1-6-39-17-33(18-49-31(42)19-9-7-8-10-22(19)38-26(41)12-11-25(37)40)14-13-24(46-3)35-21-15-20-23(45-2)16-34(43,27(21)28(20)47-4)36(44,32(35)39)30(48-5)29(33)35/h7-10,20-21,23-24,27-30,32,43-44H,6,11-18H2,1-5H3,(H2,37,40)(H,38,41)/t20-,21-,23+,24+,27-,28+,29-,30-,32?,33+,34-,35+,36-/m1/s1 SMILES (mnx) [CH3:1][CH2:6][N:39]1[CH2:17][C@:33]2([CH2:18][O:49][C:31]([C:19]3=[CH:9][CH:7]=[CH:8][CH:10]=[C:22]3[N:38]=[C:26]([CH2:12][CH2:11][C:25](=[NH:37])[OH:40])[OH:41])=[O:42])[CH2:14][CH2:13][C@H:24]([O:46][CH3:3])[C@@:35]34[C@@H:21]5[CH2:15][C@@H:20]6[C@@H:23]([O:45][CH3:2])[CH2:16][C@@:34]([OH:43])([C@H:27]5[C@H:28]6[O:47][CH3:4])[C@@:36]([OH:44])([C@H:30]([O:48][CH3:5])[C@H:29]23)[CH:32]41

Parent-child relations graph

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