Atractyloside I

Properties Image MNX_ID MNXM42960 reference chebi:190270 formula C27H44O13 global charge 0 mol weight 576.636 InChIKey XMFJYFXSIKDRHJ-OJGKPVIHSA-N InChI InChI=1S/C27H44O13/c1-11-13-7-12(26(2,3)40-25-22(36)20(34)18(32)16(10-29)38-25)5-6-27(13,4)8-14(30)23(11)39-24-21(35)19(33)17(31)15(9-28)37-24/h12-13,15-22,24-25,28-29,31-36H,5-10H2,1-4H3/t12-,13+,15-,16-,17-,18-,19+,20+,21-,22-,24+,25+,27+/m1/s1 SMILES CC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C[C@]2(C)CC[C@@H](C(C)(C)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]12 MNX internals InChI (mnx) InChI=1/C27H44O13/c1-11-13-7-12(26(2,3)40-25-22(36)20(34)18(32)16(10-29)38-25)5-6-27(13,4)8-14(30)23(11)39-24-21(35)19(33)17(31)15(9-28)37-24/h12-13,15-22,24-25,28-29,31-36H,5-10H2,1-4H3/t12-,13+,15-,16-,17-,18-,19+,20+,21-,22-,24+,25+,27+/m1/s1 SMILES (mnx) [CH3:1][C:11]1=[C:23]([O:39][C@H:24]2[C@H:21]([OH:35])[C@@H:19]([OH:33])[C@H:17]([OH:31])[C@@H:15]([CH2:9][OH:28])[O:37]2)[C:14](=[O:30])[CH2:8][C@:27]2([CH3:4])[CH2:6][CH2:5][C@@H:12]([C:26]([CH3:2])([CH3:3])[O:40][C@H:25]3[C@H:22]([OH:36])[C@@H:20]([OH:34])[C@H:18]([OH:32])[C@@H:16]([CH2:10][OH:29])[O:38]3)[CH2:7][C@@H:13]12

Parent-child relations graph

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