Summary

IMPPAT Phytochemical identifier: IMPHY006939

Phytochemical name: [(2R,3R,4S,5R)-6,7-dioxo-2,3,4,5-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]-7-(3,4,5-trihydroxyphenyl)heptyl] 3,4,5-trihydroxybenzoate

Synonymous chemical names:
hexagalloylglucose

External chemical identifiers:
CID:87574482, SureChEMBL:SCHEMBL3787775

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Chemical structure information

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)O

InChI:
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/s1

InChIKey:
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

Functional groups:
cC(=O)C(C)=O, cC(=O)OC, cO

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Molecular scaffolds

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

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire 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

NP-Likeness score: 0.262

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Chemical structure download