Heterophylliin E

Properties Image MNX_ID MNXM126447 reference chebi:172851 formula C40H28O25 global charge 0 mol weight 908.639 InChIKey AQPVGKAQOQGNBT-UHFFFAOYSA-N InChI InChI=1S/C40H28O25/c41-13-1-8(2-14(42)24(13)47)35(55)65-40-31(54)34(64-39(59)12-6-18(46)32-23(12)22-11(37(57)62-32)5-17(45)27(50)30(22)53)33-19(61-40)7-60-36(56)9-3-15(43)25(48)28(51)20(9)21-10(38(58)63-33)4-16(44)26(49)29(21)52/h1-5,12,19,31,33-34,40-45,47-54H,6-7H2 SMILES O=C1CC(C(=O)OC2C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC3COC(=O)C4=C(C(O)=C(O)C(O)=C4)C4=C(C=C(O)C(O)=C4O)C(=O)OC32)C2=C1OC(=O)C1=C2C(O)=C(O)C(O)=C1 MNX internals InChI (mnx) InChI=1/C40H28O25/c41-13-1-8(2-14(42)24(13)47)35(55)65-40-31(54)34(64-39(59)12-6-18(46)32-23(12)22-11(37(57)62-32)5-17(45)27(50)30(22)53)33-19(61-40)7-60-36(56)9-3-15(43)25(48)28(51)20(9)21-10(38(58)63-33)4-16(44)26(49)29(21)52/h1-5,12,19,31,33-34,40-45,47-54H,6-7H2/t12?,19?,31?,33?,34?,40? SMILES (mnx) [CH:1]1=[C:8]([C:35](=[O:55])[O:65][CH:40]2[CH:31]([OH:54])[CH:34]([O:64][C:39]([CH:12]3[CH2:6][C:18](=[O:46])[C:32]4=[C:23]3[C:22]3=[C:30]([OH:53])[C:27]([OH:50])=[C:17]([OH:45])[CH:5]=[C:11]3[C:37](=[O:57])[O:62]4)=[O:59])[CH:33]3[CH:19]([CH2:7][O:60][C:36](=[O:56])[C:9]4=[CH:3][C:15]([OH:43])=[C:25]([OH:48])[C:28]([OH:51])=[C:20]4[C:21]4=[C:10]([CH:4]=[C:16]([OH:44])[C:26]([OH:49])=[C:29]4[OH:52])[C:38](=[O:58])[O:63]3)[O:61]2)[CH:2]=[C:14]([OH:42])[C:24]([OH:47])=[C:13]1[OH:41]

Parent-child relations graph

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