Oolonghomobisflavan B

Properties Image MNX_ID MNXM128875 reference hmdb:HMDB0039600 formula C45H36O22 global charge 0 mol weight 928.761 InChIKey FKRUMFFNBGSGGM-UHFFFAOYSA-N InChI InChI=1S/C45H36O22/c46-22-12-23(47)20-10-34(65-44(62)16-5-29(53)39(60)30(54)6-16)42(15-3-27(51)38(59)28(52)4-15)67-43(20)19(22)9-18-24(48)13-33-21(36(18)57)11-35(41(64-33)14-1-25(49)37(58)26(50)2-14)66-45(63)17-7-31(55)40(61)32(56)8-17/h1-8,12-13,34-35,41-42,46-61H,9-11H2 SMILES O=C(OC1CC2=C(O)C(CC3=C4OC(C5=CC(O)=C(O)C(O)=C5)C(OC(=O)C5=CC(O)=C(O)C(O)=C5)CC4=C(O)C=C3O)=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/C45H36O22/c46-22-12-23(47)20-10-34(65-44(62)16-5-29(53)39(60)30(54)6-16)42(15-3-27(51)38(59)28(52)4-15)67-43(20)19(22)9-18-24(48)13-33-21(36(18)57)11-35(41(64-33)14-1-25(49)37(58)26(50)2-14)66-45(63)17-7-31(55)40(61)32(56)8-17/h1-8,12-13,34-35,41-42,46-61H,9-11H2/t34?,35?,41?,42? SMILES (mnx) [CH:1]1=[C:14]([CH:41]2[CH:35]([O:66][C:45]([C:17]3=[CH:7][C:31]([OH:55])=[C:40]([OH:61])[C:32]([OH:56])=[CH:8]3)=[O:63])[CH2:11][C:21]3=[C:36]([OH:57])[C:18]([CH2:9][C:19]4=[C:43]5[C:20](=[C:23]([OH:47])[CH:12]=[C:22]4[OH:46])[CH2:10][CH:34]([O:65][C:44]([C:16]4=[CH:5][C:29]([OH:53])=[C:39]([OH:60])[C:30]([OH:54])=[CH:6]4)=[O:62])[CH:42]([C:15]4=[CH:3][C:27]([OH:51])=[C:38]([OH:59])[C:28]([OH:52])=[CH:4]4)[O:67]5)=[C:24]([OH:48])[CH:13]=[C:33]3[O:64]2)[CH:2]=[C:26]([OH:50])[C:37]([OH:58])=[C:25]1[OH:49]

Parent-child relations graph

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