Catechin 3-O-(1-hydroxy-6-oxo-2-cyclohexene-1-carboxylate)

Properties Image MNX_ID MNXM45804 reference chebi:168681 formula C22H20O9 global charge 0 mol weight 428.393 InChIKey GDLNMYMKZGPSKH-RUYIAYPLSA-N InChI InChI=1S/C22H20O9/c23-12-8-15(25)13-10-18(31-21(28)22(29)6-2-1-3-19(22)27)20(30-17(13)9-12)11-4-5-14(24)16(26)7-11/h2,4-9,18,20,23-26,29H,1,3,10H2/t18-,20+,22?/m0/s1 SMILES O=C1CCC=CC1(O)C(=O)O[C@H]1CC2=C(C=C(O)C=C2O)O[C@@H]1C1=CC(O)=C(O)C=C1 MNX internals InChI (mnx) InChI=1/C22H20O9/c23-12-8-15(25)13-10-18(31-21(28)22(29)6-2-1-3-19(22)27)20(30-17(13)9-12)11-4-5-14(24)16(26)7-11/h2,4-9,18,20,23-26,29H,1,3,10H2/t18-,20+,22?/m0/s1 SMILES (mnx) [CH2:1]1[CH:2]=[CH:6][C:22]([C:21](=[O:28])[O:31][C@H:18]2[CH2:10][C:13]3=[C:15]([OH:25])[CH:8]=[C:12]([OH:23])[CH:9]=[C:17]3[O:30][C@@H:20]2[C:11]2=[CH:7][C:16]([OH:26])=[C:14]([OH:24])[CH:5]=[CH:4]2)([OH:29])[C:19](=[O:27])[CH2:3]1

Parent-child relations graph

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