Casuarictin

Properties Image MNX_ID MNXM45788 reference chebi:3461 formula C41H28O26 global charge 0 mol weight 936.649 InChIKey SWRFKGRMQVLMKA-JIZJWZDPSA-N InChI InChI=1S/C41H28O26/c42-13-1-8(2-14(43)24(13)48)36(57)67-41-35-34(65-39(60)11-5-17(46)27(51)31(55)22(11)23-12(40(61)66-35)6-18(47)28(52)32(23)56)33-19(63-41)7-62-37(58)9-3-15(44)25(49)29(53)20(9)21-10(38(59)64-33)4-16(45)26(50)30(21)54/h1-6,19,33-35,41-56H,7H2/t19-,33-,34+,35-,41+/m1/s1 SMILES O=C(O[C@@H]1O[C@@H]2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)O[C@H]2[C@@H]2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)O[C@@H]12)C1=CC(O)=C(O)C(O)=C1 MNX internals InChI (mnx) InChI=1/C41H28O26/c42-13-1-8(2-14(43)24(13)48)36(57)67-41-35-34(65-39(60)11-5-17(46)27(51)31(55)22(11)23-12(40(61)66-35)6-18(47)28(52)32(23)56)33-19(63-41)7-62-37(58)9-3-15(44)25(49)29(53)20(9)21-10(38(59)64-33)4-16(45)26(50)30(21)54/h1-6,19,33-35,41-56H,7H2/t19-,33-,34+,35-,41+/m1/s1 SMILES (mnx) [CH:1]1=[C:8]([C:36](=[O:57])[O:67][C@H:41]2[C@H:35]3[C@H:34]([C@H:33]4[C@@H:19]([CH2:7][O:62][C:37](=[O:58])[C:9]5=[CH:3][C:15]([OH:44])=[C:25]([OH:49])[C:29]([OH:53])=[C:20]5[C:21]5=[C:10]([CH:4]=[C:16]([OH:45])[C:26]([OH:50])=[C:30]5[OH:54])[C:38](=[O:59])[O:64]4)[O:63]2)[O:65][C:39](=[O:60])[C:11]2=[C:22]([C:23]4=[C:32]([OH:56])[C:28]([OH:52])=[C:18]([OH:47])[CH:6]=[C:12]4[C:40](=[O:61])[O:66]3)[C:31]([OH:55])=[C:27]([OH:51])[C:17]([OH:46])=[CH:5]2)[CH:2]=[C:14]([OH:43])[C:24]([OH:48])=[C:13]1[OH:42]

Parent-child relations graph

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