Summary
SMILES: O=C(c1cc(O)c(c(c1)O)O)O[C@@H]([C@@H]([C@H](C(=O)C(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)[C@H](OC(=O)c1cc(O)c(c(c1)O)O)COC(=O)c1cc(O)c(c(c1)O)OInChI: InChI=1S/C48H36O30/c49-20-1-14(2-21(50)34(20)62)33(61)40(68)42(77-47(72)18-9-28(57)38(66)29(58)10-18)43(78-48(73)19-11-30(59)39(67)31(60)12-19)41(76-46(71)17-7-26(55)37(65)27(56)8-17)32(75-45(70)16-5-24(53)36(64)25(54)6-16)13-74-44(69)15-3-22(51)35(63)23(52)4-15/h1-12,32,41-43,49-60,62-67H,13H2/t32-,41-,42+,43+/m1/s1InChIKey: GFRQAEFLFKLOOS-CRGXZIBMSA-N
DeepSMILES: O=CcccO)ccc6)O))O)))))O[C@@H][C@@H][C@H]C=O)C=O)cccO)ccc6)O))O)))))))OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O))))))))[C@H]OC=O)cccO)ccc6)O))O)))))))COC=O)cccO)ccc6)O))O
Scaffold Graph/Node/Bond level: O=C(OCC(OC(=O)c1ccccc1)C(OC(=O)c1ccccc1)C(OC(=O)c1ccccc1)C(OC(=O)c1ccccc1)C(=O)C(=O)c1ccccc1)c1ccccc1
Scaffold Graph/Node level: OC(OCC(OC(O)C1CCCCC1)C(OC(O)C1CCCCC1)C(OC(O)C1CCCCC1)C(OC(O)C1CCCCC1)C(O)C(O)C1CCCCC1)C1CCCCC1
Scaffold Graph level: CC(CCC(CC(C)C1CCCCC1)C(CC(C)C1CCCCC1)C(CC(C)C1CCCCC1)C(CC(C)C1CCCCC1)C(C)C(C)C1CCCCC1)C1CCCCC1
Functional groups: cC(=O)C(C)=O; cC(=O)OC; cO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic oxygen compoundsClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Carbohydrates and carbohydrate conjugates
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Phenolic acids (C6-C1)
NP Classifier Class: Gallotannins
Synonymous chemical names:hexagalloylglucose
External chemical identifiers:CID:87574482; SureChEMBL:SCHEMBL3787775
Chemical structure download