Cascarillin

Properties Image MNX_ID MNXM45753 reference chebi:3445 formula C22H32O7 global charge 0 mol weight 408.491 InChIKey ZOWKQQIGQBVKSV-BZLLESMPSA-N InChI InChI=1S/C22H32O7/c1-13-17(29-14(2)24)10-20(3)18(5-6-19(26)21(20,4)27)22(13,12-23)9-16(25)15-7-8-28-11-15/h7-8,11-13,16-19,25-27H,5-6,9-10H2,1-4H3/t13-,16-,17-,18+,19-,20-,21+,22-/m1/s1 SMILES CC(=O)O[C@@H]1C[C@]2(C)[C@H](CC[C@@H](O)[C@]2(C)O)[C@@](C=O)(C[C@@H](O)C2=COC=C2)[C@@H]1C MNX internals InChI (mnx) InChI=1/C22H32O7/c1-13-17(29-14(2)24)10-20(3)18(5-6-19(26)21(20,4)27)22(13,12-23)9-16(25)15-7-8-28-11-15/h7-8,11-13,16-19,25-27H,5-6,9-10H2,1-4H3/t13-,16-,17-,18+,19-,20-,21+,22-/m1/s1 SMILES (mnx) [CH3:1][C@@H:13]1[C@H:17]([O:29][C:14]([CH3:2])=[O:24])[CH2:10][C@:20]2([CH3:3])[C@H:18]([CH2:5][CH2:6][C@@H:19]([OH:26])[C@:21]2([CH3:4])[OH:27])[C@:22]1([CH2:9][C@H:16]([C:15]1=[CH:11][O:28][CH:8]=[CH:7]1)[OH:25])[CH:12]=[O:23]

Parent-child relations graph

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