Glycinoeclepin B

Properties Image MNX_ID MNXM126228 reference hmdb:HMDB0037035 formula C31H42O9 global charge 0 mol weight 558.668 InChIKey RMMQUGYNWLQNHP-YELRAYEVSA-N InChI InChI=1S/C31H42O9/c1-16(25(34)35)12-20(33)13-17(2)29(6)10-8-21-24(26(36)37)19(14-23(30(21,29)7)39-18(3)32)15-31-11-9-22(40-31)28(4,5)27(31)38/h8,12,17,20,22-23,33H,9-11,13-15H2,1-7H3,(H,34,35)(H,36,37)/b16-12+/t17-,20-,22+,23-,29+,30+,31+/m1/s1 SMILES CC(=O)O[C@@H]1CC(C[C@]23CC[C@H](O2)C(C)(C)C3=O)=C(C(=O)O)C2=CC[C@@](C)([C@H](C)C[C@H](O)/C=C(\C)C(=O)O)[C@@]21C MNX internals InChI (mnx) InChI=1/C31H42O9/c1-16(25(34)35)12-20(33)13-17(2)29(6)10-8-21-24(26(36)37)19(14-23(30(21,29)7)39-18(3)32)15-31-11-9-22(40-31)28(4,5)27(31)38/h8,12,17,20,22-23,33H,9-11,13-15H2,1-7H3,(H,34,35)(H,36,37)/b16-12+/t17-,20-,22+,23-,29+,30+,31+/m1/s1 SMILES (mnx) [CH3:1]/[C:16](=[CH:12]\[C@H:20]([CH2:13][C@@H:17]([CH3:2])[C@:29]1([CH3:6])[CH2:10][CH:8]=[C:21]2[C:24]([C:26](=[O:36])[OH:37])=[C:19]([CH2:15][C@@:31]34[CH2:11][CH2:9][C@@H:22]([C:28]([CH3:4])([CH3:5])[C:27]3=[O:38])[O:40]4)[CH2:14][C@@H:23]([O:39][C:18]([CH3:3])=[O:32])[C@:30]21[CH3:7])[OH:33])[C:25](=[O:34])[OH:35]

Parent-child relations graph

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