Assamicain C

Properties Image MNX_ID MNXM119468 reference hmdb:HMDB0039624 formula C44H36O22 global charge 0 mol weight 916.75 InChIKey BQUPFUJDKCDVAE-UHFFFAOYSA-N InChI InChI=1S/C44H36O22/c45-18-9-21(46)19(22(47)10-18)11-33(65-43(62)16-5-28(53)40(60)29(54)6-16)35(14-1-24(49)38(58)25(50)2-14)36-23(48)13-32-20(37(36)57)12-34(42(64-32)15-3-26(51)39(59)27(52)4-15)66-44(63)17-7-30(55)41(61)31(56)8-17/h1-10,13,33-35,42,45-61H,11-12H2 SMILES O=C(OC1CC2=C(O)C(C(C3=CC(O)=C(O)C(O)=C3)C(CC3=C(O)C=C(O)C=C3O)OC(=O)C3=CC(O)=C(O)C(O)=C3)=C(O)C=C2OC1C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1 MNX internals InChI (mnx) InChI=1/C44H36O22/c45-18-9-21(46)19(22(47)10-18)11-33(65-43(62)16-5-28(53)40(60)29(54)6-16)35(14-1-24(49)38(58)25(50)2-14)36-23(48)13-32-20(37(36)57)12-34(42(64-32)15-3-26(51)39(59)27(52)4-15)66-44(63)17-7-30(55)41(61)31(56)8-17/h1-10,13,33-35,42,45-61H,11-12H2/t33?,34?,35?,42? SMILES (mnx) [CH:1]1=[C:14]([CH:35]([CH:33]([CH2:11][C:19]2=[C:21]([OH:46])[CH:9]=[C:18]([OH:45])[CH:10]=[C:22]2[OH:47])[O:65][C:43]([C:16]2=[CH:5][C:28]([OH:53])=[C:40]([OH:60])[C:29]([OH:54])=[CH:6]2)=[O:62])[C:36]2=[C:23]([OH:48])[CH:13]=[C:32]3[C:20](=[C:37]2[OH:57])[CH2:12][CH:34]([O:66][C:44]([C:17]2=[CH:7][C:30]([OH:55])=[C:41]([OH:61])[C:31]([OH:56])=[CH:8]2)=[O:63])[CH:42]([C:15]2=[CH:3][C:26]([OH:51])=[C:39]([OH:59])[C:27]([OH:52])=[CH:4]2)[O:64]3)[CH:2]=[C:25]([OH:50])[C:38]([OH:58])=[C:24]1[OH:49]

Parent-child relations graph

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