3-Digalloyl-4,5-di-O-galloylquinic acid

Properties Image MNX_ID MNXM117402 reference hmdb:HMDB0039344 formula C35H28O22 global charge 0 mol weight 800.587 InChIKey OFTCZZCLDWTQNJ-ZVLUUUFJSA-N InChI InChI=1S/C35H28O22/c36-15-1-11(2-16(37)25(15)44)30(47)54-23-9-35(53,34(51)52)10-24(29(23)57-33(50)13-5-19(40)27(46)20(41)6-13)55-31(48)14-7-21(42)28(22(43)8-14)56-32(49)12-3-17(38)26(45)18(39)4-12/h1-8,23-24,29,36-46,53H,9-10H2,(H,51,52)/t23-,24-,29-,35+/m1/s1 SMILES O=C(OC1=C(O)C=C(C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O)C1=CC(O)=C(O)C(O)=C1 MNX internals InChI (mnx) InChI=1/C35H28O22/c36-15-1-11(2-16(37)25(15)44)30(47)54-23-9-35(53,34(51)52)10-24(29(23)57-33(50)13-5-19(40)27(46)20(41)6-13)55-31(48)14-7-21(42)28(22(43)8-14)56-32(49)12-3-17(38)26(45)18(39)4-12/h1-8,23-24,29,36-46,53H,9-10H2,(H,51,52)/t23-,24-,29-,35+/m1/s1 SMILES (mnx) [CH:1]1=[C:11]([C:30](=[O:47])[O:54][C@@H:23]2[CH2:9][C@:35]([C:34](=[O:51])[OH:52])([OH:53])[CH2:10][C@@H:24]([O:55][C:31]([C:14]3=[CH:7][C:21]([OH:42])=[C:28]([O:56][C:32]([C:12]4=[CH:3][C:17]([OH:38])=[C:26]([OH:45])[C:18]([OH:39])=[CH:4]4)=[O:49])[C:22]([OH:43])=[CH:8]3)=[O:48])[C@@H:29]2[O:57][C:33]([C:13]2=[CH:5][C:19]([OH:40])=[C:27]([OH:46])[C:20]([OH:41])=[CH:6]2)=[O:50])[CH:2]=[C:16]([OH:37])[C:25]([OH:44])=[C:15]1[OH:36]

Parent-child relations graph

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