Aquifoliunine EIII

Properties Image MNX_ID MNXM119270 reference chebi:191622 formula C36H45NO17 global charge 0 mol weight 763.746 InChIKey NLOQRURWORDOGK-UHFFFAOYSA-N InChI InChI=1S/C36H45NO17/c1-15-16(2)31(44)53-29-26(49-18(4)39)30(52-21(7)42)35(14-47-17(3)38)28(51-20(6)41)25(43)23-27(50-19(5)40)36(35,34(29,9)46)54-33(23,8)13-48-32(45)22-11-10-12-37-24(15)22/h10-12,15-16,23,25-30,43,46H,13-14H2,1-9H3 SMILES CC(=O)OCC12C(OC(C)=O)C(O)C3C(OC(C)=O)C14OC3(C)COC(=O)C1=CC=CN=C1C(C)C(C)C(=O)OC(C(OC(C)=O)C2OC(C)=O)C4(C)O MNX internals InChI (mnx) InChI=1/C36H45NO17/c1-15-16(2)31(44)53-29-26(49-18(4)39)30(52-21(7)42)35(14-47-17(3)38)28(51-20(6)41)25(43)23-27(50-19(5)40)36(35,34(29,9)46)54-33(23,8)13-48-32(45)22-11-10-12-37-24(15)22/h10-12,15-16,23,25-30,43,46H,13-14H2,1-9H3/t15?,16?,23?,25?,26?,27?,28?,29?,30?,33?,34?,35?,36? SMILES (mnx) [CH3:1][CH:15]1[CH:16]([CH3:2])[C:31](=[O:44])[O:53][CH:29]2[CH:26]([O:49][C:18]([CH3:4])=[O:39])[CH:30]([O:52][C:21]([CH3:7])=[O:42])[C:35]3([CH2:14][O:47][C:17]([CH3:3])=[O:38])[CH:28]([O:51][C:20]([CH3:6])=[O:41])[CH:25]([OH:43])[CH:23]4[CH:27]([O:50][C:19]([CH3:5])=[O:40])[C:36]3([C:34]2([CH3:9])[OH:46])[O:54][C:33]4([CH3:8])[CH2:13][O:48][C:32](=[O:45])[C:22]2=[C:24]1[N:37]=[CH:12][CH:10]=[CH:11]2

Parent-child relations graph

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