8-C-Ascorbylepigallocatechin 3-gallate

Properties Image MNX_ID MNXM118615 reference hmdb:HMDB0039208 formula C28H24O17 global charge 0 mol weight 632.483 InChIKey DKFWYWRZDCPNOB-UHFFFAOYSA-N InChI InChI=1S/C28H24O17/c29-7-16(35)24-28(41)27(40,26(39)44-24)19-17(45-28)6-11(30)10-5-18(42-25(38)9-3-14(33)21(37)15(34)4-9)22(43-23(10)19)8-1-12(31)20(36)13(32)2-8/h1-4,6,16,18,22,24,29-37,40-41H,5,7H2 SMILES O=C(OC1CC2=C(OC1C1=CC(O)=C(O)C(O)=C1)C1=C(C=C2O)OC2(O)C(C(O)CO)OC(=O)C12O)C1=CC(O)=C(O)C(O)=C1 MNX internals InChI (mnx) InChI=1/C28H24O17/c29-7-16(35)24-28(41)27(40,26(39)44-24)19-17(45-28)6-11(30)10-5-18(42-25(38)9-3-14(33)21(37)15(34)4-9)22(43-23(10)19)8-1-12(31)20(36)13(32)2-8/h1-4,6,16,18,22,24,29-37,40-41H,5,7H2/t16?,18?,22?,24?,27?,28? SMILES (mnx) [CH:1]1=[C:8]([CH:22]2[CH:18]([O:42][C:25]([C:9]3=[CH:3][C:14]([OH:33])=[C:21]([OH:37])[C:15]([OH:34])=[CH:4]3)=[O:38])[CH2:5][C:10]3=[C:23]([C:19]4=[C:17]([CH:6]=[C:11]3[OH:30])[O:45][C:28]3([OH:41])[CH:24]([CH:16]([CH2:7][OH:29])[OH:35])[O:44][C:26](=[O:39])[C:27]43[OH:40])[O:43]2)[CH:2]=[C:13]([OH:32])[C:20]([OH:36])=[C:12]1[OH:31]

Parent-child relations graph

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