orbiculin E

Properties Image MNX_ID MNXM107432 reference chebi:66826 formula C31H36O10 global charge 0 mol weight 568.619 InChIKey GAOKKLOHOKIMQT-KBAKPPLISA-N InChI InChI=1S/C31H36O10/c1-17-14-23(37-18(2)32)26(38-19(3)33)30(6)24(39-27(34)20-10-8-7-9-11-20)15-22-25(31(17,30)41-29(22,4)5)40-28(35)21-12-13-36-16-21/h7-13,16-17,22-26H,14-15H2,1-6H3/t17-,22-,23+,24+,25-,26+,30-,31-/m1/s1 SMILES CC(=O)O[C@H]1C[C@@H](C)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)C4=CC=CC=C4)[C@]2(C)[C@H]1OC(C)=O)[C@H]3OC(=O)C1=COC=C1 MNX internals InChI (mnx) InChI=1/C31H36O10/c1-17-14-23(37-18(2)32)26(38-19(3)33)30(6)24(39-27(34)20-10-8-7-9-11-20)15-22-25(31(17,30)41-29(22,4)5)40-28(35)21-12-13-36-16-21/h7-13,16-17,22-26H,14-15H2,1-6H3/t17-,22-,23+,24+,25-,26+,30-,31-/m1/s1 SMILES (mnx) [CH3:1][C@@H:17]1[CH2:14][C@H:23]([O:37][C:18]([CH3:2])=[O:32])[C@H:26]([O:38][C:19]([CH3:3])=[O:33])[C@@:30]2([CH3:6])[C@@H:24]([O:39][C:27]([C:20]3=[CH:10][CH:8]=[CH:7][CH:9]=[CH:11]3)=[O:34])[CH2:15][C@@H:22]3[C@@H:25]([O:40][C:28]([C:21]4=[CH:16][O:36][CH:13]=[CH:12]4)=[O:35])[C@:31]12[O:41][C:29]3([CH3:4])[CH3:5]

Parent-child relations graph

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