Quercetin 3-(2-galloylglucoside)

Properties Image MNX_ID MNXM160717 reference chebi:176235 formula C28H24O16 global charge 0 mol weight 616.484 InChIKey PXGWEUQZDRUMRE-UHFFFAOYSA-N InChI InChI=1S/C28H24O16/c29-8-18-21(37)23(39)26(43-27(40)10-4-15(34)20(36)16(35)5-10)28(42-18)44-25-22(38)19-14(33)6-11(30)7-17(19)41-24(25)9-1-2-12(31)13(32)3-9/h1-7,18,21,23,26,28-37,39H,8H2 SMILES O=C(OC1C(OC2=C(C3=CC(O)=C(O)C=C3)OC3=C(C2=O)C(O)=CC(O)=C3)OC(CO)C(O)C1O)C1=CC(O)=C(O)C(O)=C1 MNX internals InChI (mnx) InChI=1/C28H24O16/c29-8-18-21(37)23(39)26(43-27(40)10-4-15(34)20(36)16(35)5-10)28(42-18)44-25-22(38)19-14(33)6-11(30)7-17(19)41-24(25)9-1-2-12(31)13(32)3-9/h1-7,18,21,23,26,28-37,39H,8H2/t18?,21?,23?,26?,28? SMILES (mnx) [CH:1]1=[CH:2][C:12]([OH:31])=[C:13]([OH:32])[CH:3]=[C:9]1[C:24]1=[C:25]([O:44][CH:28]2[CH:26]([O:43][C:27]([C:10]3=[CH:4][C:15]([OH:34])=[C:20]([OH:36])[C:16]([OH:35])=[CH:5]3)=[O:40])[CH:23]([OH:39])[CH:21]([OH:37])[CH:18]([CH2:8][OH:29])[O:42]2)[C:22](=[O:38])[C:19]2=[C:14]([OH:33])[CH:6]=[C:11]([OH:30])[CH:7]=[C:17]2[O:41]1

Parent-child relations graph

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