Summary
SMILES: OC[C@H]([C@H]([C@@H]([C@@H](OC(=O)c1cc(O)c(c(c1)O)O)C=O)OC(=O)c1cc(O)c(c(c1)O)O)O)OInChI: InChI=1S/C20H20O14/c21-5-13(27)17(30)18(34-20(32)8-3-11(25)16(29)12(26)4-8)14(6-22)33-19(31)7-1-9(23)15(28)10(24)2-7/h1-4,6,13-14,17-18,21,23-30H,5H2/t13-,14+,17-,18-/m1/s1InChIKey: VMUAPFBVKYTMFJ-LTCOOKNTSA-N
DeepSMILES: OC[C@H][C@H][C@@H][C@@H]OC=O)cccO)ccc6)O))O)))))))C=O)))OC=O)cccO)ccc6)O))O))))))))O))O
Scaffold Graph/Node/Bond level: O=C(OCCOC(=O)c1ccccc1)c1ccccc1
Scaffold Graph/Node level: OC(OCCOC(O)C1CCCCC1)C1CCCCC1
Scaffold Graph level: CC(CCCCC(C)C1CCCCC1)C1CCCCC1
Functional groups: CC=O; CO; cC(=O)OC; cO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: BenzenoidsClassyFire Class: Benzene and substituted derivatives
ClassyFire Subclass: Benzoic acids and derivatives
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Phenolic acids (C6-C1)
NP Classifier Class: Gallotannins|Simple phenolic acids
Synonymous chemical names:2,3-di-o-galloyl-d-glucose
External chemical identifiers:CID:21146989; SureChEMBL:SCHEMBL5664340
Chemical structure download