Theasinensin B

Properties Image MNX_ID MNXM144770 reference chebi:136610 formula C37H30O18 global charge 0 mol weight 762.629 InChIKey CTVAVEOYQKVFFY-DUSGSIEYSA-N InChI InChI=1S/C37H30O18/c38-12-3-18(40)14-7-24(46)35(53-25(14)5-12)16-8-22(44)31(48)33(50)28(16)29-17(9-23(45)32(49)34(29)51)36-27(10-15-19(41)4-13(39)6-26(15)54-36)55-37(52)11-1-20(42)30(47)21(43)2-11/h1-6,8-9,24,27,35-36,38-51H,7,10H2/t24-,27-,35-,36-/m1/s1 SMILES O=C(O[C@@H]1CC2=C(C=C(O)C=C2O)O[C@@H]1C1=CC(O)=C(O)C(O)=C1C1=C(O)C(O)=C(O)C=C1[C@H]1OC2=C(C[C@H]1O)C(O)=CC(O)=C2)C1=CC(O)=C(O)C(O)=C1 MNX internals InChI (mnx) InChI=1/C37H30O18/c38-12-3-18(40)14-7-24(46)35(53-25(14)5-12)16-8-22(44)31(48)33(50)28(16)29-17(9-23(45)32(49)34(29)51)36-27(10-15-19(41)4-13(39)6-26(15)54-36)55-37(52)11-1-20(42)30(47)21(43)2-11/h1-6,8-9,24,27,35-36,38-51H,7,10H2/t24-,27-,35-,36-/m1/s1 SMILES (mnx) [CH:1]1=[C:11]([C:37](=[O:52])[O:55][C@@H:27]2[CH2:10][C:15]3=[C:19]([OH:41])[CH:4]=[C:13]([OH:39])[CH:6]=[C:26]3[O:54][C@@H:36]2[C:17]2=[CH:9][C:23]([OH:45])=[C:32]([OH:49])[C:34]([OH:51])=[C:29]2[C:28]2=[C:33]([OH:50])[C:31]([OH:48])=[C:22]([OH:44])[CH:8]=[C:16]2[C@@H:35]2[C@H:24]([OH:46])[CH2:7][C:14]3=[C:18]([OH:40])[CH:3]=[C:12]([OH:38])[CH:5]=[C:25]3[O:53]2)[CH:2]=[C:21]([OH:43])[C:30]([OH:47])=[C:20]1[OH:42]

Parent-child relations graph

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